(2S)-2-(benzylcarbamoylamino)-2-(4-methylcyclohexyl)-N-[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]acetamide

C27H33F3N6O3 — CID 171790501

IUPAC(2S)-2-(benzylcarbamoylamino)-2-(4-methylcyclohexyl)-N-[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]acetamide
SMILESCC1CCC([C@H](NC(=O)NCc2ccccc2)C(=O)Nc2cc(CN3C[C@@H](C(F)(F)F)NC3=O)ccn2)CC1
InChIInChI=1S/C27H33F3N6O3/c1-17-7-9-20(10-8-17)23(35-25(38)32-14-18-5-3-2-4-6-18)24(37)34-22-13-19(11-12-31-22)15-36-16-21(27(28,29)30)33-26(36)39/h2-6,11-13,17,20-21,23H,7-10,14-16H2,1H3,(H,33,39)(H,31,34,37)(H2,32,35,38)/t17?,20?,21-,23-/m0/s1
InChIKeyNXJUJSRPIJRQQZ-MBNYALJRSA-N
MW546.59 g/mol
LogP4.17
Rot. Bonds8

About (2S)-2-(benzylcarbamoylamino)-2-(4-methylcyclohexyl)-N-[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]acetamide

(2S)-2-(benzylcarbamoylamino)-2-(4-methylcyclohexyl)-N-[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]acetamide (PubChem CID 171790501) has the molecular formula C27H33F3N6O3 and a molecular weight of 546.59 g/mol. Its IUPAC name is (2S)-2-(benzylcarbamoylamino)-2-(4-methylcyclohexyl)-N-[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name(2S)-2-(benzylcarbamoylamino)-2-(4-methylcyclohexyl)-N-[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]acetamide
PubChem CID171790501
Molecular FormulaC27H33F3N6O3
Molecular Weight546.59 g/mol
Exact Mass546.26
IUPAC Name(2S)-2-(benzylcarbamoylamino)-2-(4-methylcyclohexyl)-N-[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]acetamide
SMILESCC1CCC([C@H](NC(=O)NCc2ccccc2)C(=O)Nc2cc(CN3C[C@@H](C(F)(F)F)NC3=O)ccn2)CC1
InChIInChI=1S/C27H33F3N6O3/c1-17-7-9-20(10-8-17)23(35-25(38)32-14-18-5-3-2-4-6-18)24(37)34-22-13-19(11-12-31-22)15-36-16-21(27(28,29)30)33-26(36)39/h2-6,11-13,17,20-21,23H,7-10,14-16H2,1H3,(H,33,39)(H,31,34,37)(H2,32,35,38)/t17?,20?,21-,23-/m0/s1
InChIKeyNXJUJSRPIJRQQZ-MBNYALJRSA-N
XLogP4.17
TPSA115.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.59
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(benzylcarbamoylamino)-2-(4-methylcyclohexyl)-N-[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]acetamide with MolForge

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Related Compounds

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CID 11582999
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N-(5-(3-Fluoro-4-((2-((4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)amino)-2-oxoethyl)amino)phenyl)pyridin-2-yl)cyclopropanecarboxamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylcarbamoylamino)-2-(4-methylcyclohexyl)-N-[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]acetamide?
The IUPAC name of (2S)-2-(benzylcarbamoylamino)-2-(4-methylcyclohexyl)-N-[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]acetamide (CID 171790501) is (2S)-2-(benzylcarbamoylamino)-2-(4-methylcyclohexyl)-N-[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]acetamide.
What is the SMILES notation for (2S)-2-(benzylcarbamoylamino)-2-(4-methylcyclohexyl)-N-[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]acetamide?
The canonical SMILES for (2S)-2-(benzylcarbamoylamino)-2-(4-methylcyclohexyl)-N-[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]acetamide is CC1CCC([C@H](NC(=O)NCc2ccccc2)C(=O)Nc2cc(CN3C[C@@H](C(F)(F)F)NC3=O)ccn2)CC1.
What is the InChIKey of (2S)-2-(benzylcarbamoylamino)-2-(4-methylcyclohexyl)-N-[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]acetamide?
The InChIKey is NXJUJSRPIJRQQZ-MBNYALJRSA-N. The full InChI is InChI=1S/C27H33F3N6O3/c1-17-7-9-20(10-8-17)23(35-25(38)32-14-18-5-3-2-4-6-18)24(37)34-22-13-19(11-12-31-22)15-36-16-21(27(28,29)30)33-26(36)39/h2-6,11-13,17,20-21,23H,7-10,14-16H2,1H3,(H,33,39)(H,31,34,37)(H2,32,35,38)/t17?,20?,21-,23-/m0/s1.
What are the key properties of (2S)-2-(benzylcarbamoylamino)-2-(4-methylcyclohexyl)-N-[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]acetamide?
(2S)-2-(benzylcarbamoylamino)-2-(4-methylcyclohexyl)-N-[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]acetamide has a molecular weight of 546.59 g/mol, XLogP of 4.17, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylcarbamoylamino)-2-(4-methylcyclohexyl)-N-[4-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 171790501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).