(5R)-N-[[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide

C24H33F6N3O2 — CID 130216094

IUPAC(5R)-N-[[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
SMILESCC1CCC(NC(=O)CN2CCC(CNC(=O)C3=CC(C(F)(F)F)=C[C@H](C(F)(F)F)C3)CC2)CC1
InChIInChI=1S/C24H33F6N3O2/c1-15-2-4-20(5-3-15)32-21(34)14-33-8-6-16(7-9-33)13-31-22(35)17-10-18(23(25,26)27)12-19(11-17)24(28,29)30/h10,12,15-16,19-20H,2-9,11,13-14H2,1H3,(H,31,35)(H,32,34)/t15?,19-,20?/m1/s1
InChIKeyHVTWNDVLVVVGPX-KHPNHKCMSA-N
MW509.54 g/mol
LogP4.51
Rot. Bonds6

About (5R)-N-[[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide

(5R)-N-[[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide (PubChem CID 130216094) has the molecular formula C24H33F6N3O2 and a molecular weight of 509.54 g/mol. Its IUPAC name is (5R)-N-[[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name(5R)-N-[[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
PubChem CID130216094
Molecular FormulaC24H33F6N3O2
Molecular Weight509.54 g/mol
Exact Mass509.25
IUPAC Name(5R)-N-[[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
SMILESCC1CCC(NC(=O)CN2CCC(CNC(=O)C3=CC(C(F)(F)F)=C[C@H](C(F)(F)F)C3)CC2)CC1
InChIInChI=1S/C24H33F6N3O2/c1-15-2-4-20(5-3-15)32-21(34)14-33-8-6-16(7-9-33)13-31-22(35)17-10-18(23(25,26)27)12-19(11-17)24(28,29)30/h10,12,15-16,19-20H,2-9,11,13-14H2,1H3,(H,31,35)(H,32,34)/t15?,19-,20?/m1/s1
InChIKeyHVTWNDVLVVVGPX-KHPNHKCMSA-N
XLogP4.51
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.54
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5R)-N-[[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-N-[[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of (5R)-N-[[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide (CID 130216094) is (5R)-N-[[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for (5R)-N-[[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for (5R)-N-[[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide is CC1CCC(NC(=O)CN2CCC(CNC(=O)C3=CC(C(F)(F)F)=C[C@H](C(F)(F)F)C3)CC2)CC1.
What is the InChIKey of (5R)-N-[[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is HVTWNDVLVVVGPX-KHPNHKCMSA-N. The full InChI is InChI=1S/C24H33F6N3O2/c1-15-2-4-20(5-3-15)32-21(34)14-33-8-6-16(7-9-33)13-31-22(35)17-10-18(23(25,26)27)12-19(11-17)24(28,29)30/h10,12,15-16,19-20H,2-9,11,13-14H2,1H3,(H,31,35)(H,32,34)/t15?,19-,20?/m1/s1.
What are the key properties of (5R)-N-[[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?
(5R)-N-[[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 509.54 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 130216094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).