methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-3-ylcyclohexane-1-carboxylate

C26H29F3N2O4 — CID 25019829

IUPACmethyl 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
InChIInChI=1S/C26H29F3N2O4/c1-24(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/h3-8,15-16,20-21,34H,9-14H2,1-2H3/t21?,24-,25?/m0/s1
InChIKeyYMZNSCMMKGVGEX-QNVARPAVSA-N
MW490.52 g/mol
LogP4.51
Rot. Bonds6

About methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-3-ylcyclohexane-1-carboxylate

methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-3-ylcyclohexane-1-carboxylate (PubChem CID 25019829) has the molecular formula C26H29F3N2O4 and a molecular weight of 490.52 g/mol. Its IUPAC name is methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-3-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-3-ylcyclohexane-1-carboxylate
PubChem CID25019829
Molecular FormulaC26H29F3N2O4
Molecular Weight490.52 g/mol
Exact Mass490.21
IUPAC Namemethyl 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
InChIInChI=1S/C26H29F3N2O4/c1-24(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/h3-8,15-16,20-21,34H,9-14H2,1-2H3/t21?,24-,25?/m0/s1
InChIKeyYMZNSCMMKGVGEX-QNVARPAVSA-N
XLogP4.51
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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 methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-3-ylcyclohexane-1-carboxylate (CID 25019829) is 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 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 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.
What is the InChIKey of methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-3-ylcyclohexane-1-carboxylate?
The InChIKey is YMZNSCMMKGVGEX-QNVARPAVSA-N. The full InChI is InChI=1S/C26H29F3N2O4/c1-24(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/h3-8,15-16,20-21,34H,9-14H2,1-2H3/t21?,24-,25?/m0/s1.
What are the key properties of methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-3-ylcyclohexane-1-carboxylate?
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 490.52 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 25019829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).