N-[4-(cyanomethyl)-4-(2-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-[4-(cyanomethyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-3-ylcyclohexane-1-carboxylate)

C105H114F13N9O12 — CID 161481097

IUPACN-[4-(cyanomethyl)-4-(2-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-[4-(cyanomethyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-3-ylcyclohexane-1-carboxylate)
SMILESCOC(=O)C1(c2cccnc2)CCC(N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1.COC(=O)C1(c2cccnc2)CCC(N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CC#N)(c3ccccc3F)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CC#N)(c3ccccn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C27H28F4N2O2.C26H28F3N3O2.2C26H29F3N2O4/c1-25(35,27(29,30)31)19-8-6-18(7-9-19)24(34)33(20-10-11-20)21-12-14-26(15-13-21,16-17-32)22-4-2-3-5-23(22)28;1-24(34,26(27,28)29)19-7-5-18(6-8-19)23(33)32(20-9-10-20)21-11-13-25(14-12-21,15-16-30)22-4-2-3-17-31-22;2*1-24(34,26(27,28)29)18-7-5-17(6-8-18)22(32)31(20-9-10-20)21-11-13-25(14-12-21,23(33)35-2)19-4-3-15-30-16-19/h2-9,20-21,35H,10-16H2,1H3;2-8,17,20-21,34H,9-15H2,1H3;2*3-8,15-16,20-21,34H,9-14H2,1-2H3/t21?,25-,26?;3*21?,24-,25?/m0000/s1
InChIKeyWEJAIJHQRGDNBI-BKZNSEGNSA-N
MW1941.09 g/mol
LogP20.26
Rot. Bonds24

About N-[4-(cyanomethyl)-4-(2-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-[4-(cyanomethyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-3-ylcyclohexane-1-carboxylate)

N-[4-(cyanomethyl)-4-(2-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-[4-(cyanomethyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-3-ylcyclohexane-1-carboxylate) (PubChem CID 161481097) has the molecular formula C105H114F13N9O12 and a molecular weight of 1941.09 g/mol. Its IUPAC name is N-[4-(cyanomethyl)-4-(2-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-[4-(cyanomethyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-3-ylcyclohexane-1-carboxylate).

Molecular Properties

Compound NameN-[4-(cyanomethyl)-4-(2-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-[4-(cyanomethyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-3-ylcyclohexane-1-carboxylate)
PubChem CID161481097
Molecular FormulaC105H114F13N9O12
Molecular Weight1941.09 g/mol
Exact Mass1939.84
IUPAC NameN-[4-(cyanomethyl)-4-(2-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-[4-(cyanomethyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-3-ylcyclohexane-1-carboxylate)
SMILESCOC(=O)C1(c2cccnc2)CCC(N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1.COC(=O)C1(c2cccnc2)CCC(N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CC#N)(c3ccccc3F)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CC#N)(c3ccccn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C27H28F4N2O2.C26H28F3N3O2.2C26H29F3N2O4/c1-25(35,27(29,30)31)19-8-6-18(7-9-19)24(34)33(20-10-11-20)21-12-14-26(15-13-21,16-17-32)22-4-2-3-5-23(22)28;1-24(34,26(27,28)29)19-7-5-18(6-8-19)23(33)32(20-9-10-20)21-11-13-25(14-12-21,15-16-30)22-4-2-3-17-31-22;2*1-24(34,26(27,28)29)18-7-5-17(6-8-18)22(32)31(20-9-10-20)21-11-13-25(14-12-21,23(33)35-2)19-4-3-15-30-16-19/h2-9,20-21,35H,10-16H2,1H3;2-8,17,20-21,34H,9-15H2,1H3;2*3-8,15-16,20-21,34H,9-14H2,1-2H3/t21?,25-,26?;3*21?,24-,25?/m0000/s1
InChIKeyWEJAIJHQRGDNBI-BKZNSEGNSA-N
XLogP20.26
TPSA301.01 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001941.09
LogP ≤ 520.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze N-[4-(cyanomethyl)-4-(2-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-[4-(cyanomethyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-3-ylcyclohexane-1-carboxylate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)-4-(2-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-[4-(cyanomethyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-3-ylcyclohexane-1-carboxylate)?
The IUPAC name of N-[4-(cyanomethyl)-4-(2-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-[4-(cyanomethyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-3-ylcyclohexane-1-carboxylate) (CID 161481097) is N-[4-(cyanomethyl)-4-(2-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-[4-(cyanomethyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-3-ylcyclohexane-1-carboxylate).
What is the SMILES notation for N-[4-(cyanomethyl)-4-(2-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-[4-(cyanomethyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-3-ylcyclohexane-1-carboxylate)?
The canonical SMILES for N-[4-(cyanomethyl)-4-(2-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-[4-(cyanomethyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-3-ylcyclohexane-1-carboxylate) is COC(=O)C1(c2cccnc2)CCC(N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1.COC(=O)C1(c2cccnc2)CCC(N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CC#N)(c3ccccc3F)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CC#N)(c3ccccn3)CC2)cc1)C(F)(F)F.
What is the InChIKey of N-[4-(cyanomethyl)-4-(2-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-[4-(cyanomethyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-3-ylcyclohexane-1-carboxylate)?
The InChIKey is WEJAIJHQRGDNBI-BKZNSEGNSA-N. The full InChI is InChI=1S/C27H28F4N2O2.C26H28F3N3O2.2C26H29F3N2O4/c1-25(35,27(29,30)31)19-8-6-18(7-9-19)24(34)33(20-10-11-20)21-12-14-26(15-13-21,16-17-32)22-4-2-3-5-23(22)28;1-24(34,26(27,28)29)19-7-5-18(6-8-19)23(33)32(20-9-10-20)21-11-13-25(14-12-21,15-16-30)22-4-2-3-17-31-22;2*1-24(34,26(27,28)29)18-7-5-17(6-8-18)22(32)31(20-9-10-20)21-11-13-25(14-12-21,23(33)35-2)19-4-3-15-30-16-19/h2-9,20-21,35H,10-16H2,1H3;2-8,17,20-21,34H,9-15H2,1H3;2*3-8,15-16,20-21,34H,9-14H2,1-2H3/t21?,25-,26?;3*21?,24-,25?/m0000/s1.
What are the key properties of N-[4-(cyanomethyl)-4-(2-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-[4-(cyanomethyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-3-ylcyclohexane-1-carboxylate)?
N-[4-(cyanomethyl)-4-(2-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-[4-(cyanomethyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-3-ylcyclohexane-1-carboxylate) has a molecular weight of 1941.09 g/mol, XLogP of 20.26, 24 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)-4-(2-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-[4-(cyanomethyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;bis(methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-3-ylcyclohexane-1-carboxylate) is sourced from PubChem (CID 161481097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).