tert-butyl N-[4-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]methyl]cyclohexyl]carbamate

C27H35F3N4O4 — CID 162379823

IUPACtert-butyl N-[4-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]methyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CN(C[C@@H](O)c2cccnc2)C(=O)Cc2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C27H35F3N4O4/c1-26(2,3)38-25(37)33-21-9-6-18(7-10-21)16-34(17-22(35)20-5-4-12-31-15-20)24(36)13-19-8-11-23(32-14-19)27(28,29)30/h4-5,8,11-12,14-15,18,21-22,35H,6-7,9-10,13,16-17H2,1-3H3,(H,33,37)/t18?,21?,22-/m1/s1
InChIKeyGBJMZLMIAWJRBK-FQUBMZHMSA-N
MW536.60 g/mol
LogP4.68
Rot. Bonds8

About tert-butyl N-[4-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]methyl]cyclohexyl]carbamate

tert-butyl N-[4-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]methyl]cyclohexyl]carbamate (PubChem CID 162379823) has the molecular formula C27H35F3N4O4 and a molecular weight of 536.60 g/mol. Its IUPAC name is tert-butyl N-[4-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]methyl]cyclohexyl]carbamate
PubChem CID162379823
Molecular FormulaC27H35F3N4O4
Molecular Weight536.60 g/mol
Exact Mass536.26
IUPAC Nametert-butyl N-[4-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]methyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CN(C[C@@H](O)c2cccnc2)C(=O)Cc2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C27H35F3N4O4/c1-26(2,3)38-25(37)33-21-9-6-18(7-10-21)16-34(17-22(35)20-5-4-12-31-15-20)24(36)13-19-8-11-23(32-14-19)27(28,29)30/h4-5,8,11-12,14-15,18,21-22,35H,6-7,9-10,13,16-17H2,1-3H3,(H,33,37)/t18?,21?,22-/m1/s1
InChIKeyGBJMZLMIAWJRBK-FQUBMZHMSA-N
XLogP4.68
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.60
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]methyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]methyl]cyclohexyl]carbamate (CID 162379823) is tert-butyl N-[4-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]methyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]methyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]methyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(CN(C[C@@H](O)c2cccnc2)C(=O)Cc2ccc(C(F)(F)F)nc2)CC1.
What is the InChIKey of tert-butyl N-[4-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]methyl]cyclohexyl]carbamate?
The InChIKey is GBJMZLMIAWJRBK-FQUBMZHMSA-N. The full InChI is InChI=1S/C27H35F3N4O4/c1-26(2,3)38-25(37)33-21-9-6-18(7-10-21)16-34(17-22(35)20-5-4-12-31-15-20)24(36)13-19-8-11-23(32-14-19)27(28,29)30/h4-5,8,11-12,14-15,18,21-22,35H,6-7,9-10,13,16-17H2,1-3H3,(H,33,37)/t18?,21?,22-/m1/s1.
What are the key properties of tert-butyl N-[4-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]methyl]cyclohexyl]carbamate?
tert-butyl N-[4-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]methyl]cyclohexyl]carbamate has a molecular weight of 536.60 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 162379823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).