methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl]carbamate

C27H32F3N3O4 — CID 59030581

IUPACmethyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl]carbamate
SMILESCOC(=O)NCC1(c2ccccn2)CCC(N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1
InChIInChI=1S/C27H32F3N3O4/c1-25(36,27(28,29)30)19-8-6-18(7-9-19)23(34)33(20-10-11-20)21-12-14-26(15-13-21,17-32-24(35)37-2)22-5-3-4-16-31-22/h3-9,16,20-21,36H,10-15,17H2,1-2H3,(H,32,35)/t21?,25-,26?/m0/s1
InChIKeyWMZIVFVKMPJBPX-DOTRQFKVSA-N
MW519.56 g/mol
LogP4.69
Rot. Bonds7

About methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl]carbamate

methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl]carbamate (PubChem CID 59030581) has the molecular formula C27H32F3N3O4 and a molecular weight of 519.56 g/mol. Its IUPAC name is methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl]carbamate
PubChem CID59030581
Molecular FormulaC27H32F3N3O4
Molecular Weight519.56 g/mol
Exact Mass519.23
IUPAC Namemethyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl]carbamate
SMILESCOC(=O)NCC1(c2ccccn2)CCC(N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1
InChIInChI=1S/C27H32F3N3O4/c1-25(36,27(28,29)30)19-8-6-18(7-9-19)23(34)33(20-10-11-20)21-12-14-26(15-13-21,17-32-24(35)37-2)22-5-3-4-16-31-22/h3-9,16,20-21,36H,10-15,17H2,1-2H3,(H,32,35)/t21?,25-,26?/m0/s1
InChIKeyWMZIVFVKMPJBPX-DOTRQFKVSA-N
XLogP4.69
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl]carbamate?
The IUPAC name of methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl]carbamate (CID 59030581) is methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl]carbamate?
The canonical SMILES for methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl]carbamate is COC(=O)NCC1(c2ccccn2)CCC(N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1.
What is the InChIKey of methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl]carbamate?
The InChIKey is WMZIVFVKMPJBPX-DOTRQFKVSA-N. The full InChI is InChI=1S/C27H32F3N3O4/c1-25(36,27(28,29)30)19-8-6-18(7-9-19)23(34)33(20-10-11-20)21-12-14-26(15-13-21,17-32-24(35)37-2)22-5-3-4-16-31-22/h3-9,16,20-21,36H,10-15,17H2,1-2H3,(H,32,35)/t21?,25-,26?/m0/s1.
What are the key properties of methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl]carbamate?
methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl]carbamate has a molecular weight of 519.56 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl]carbamate is sourced from PubChem (CID 59030581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).