N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-(4-hydroxy-2-methoxycyclohexyl)piperidine-4-carboxamide

C26H34F6N2O3 — CID 87467696

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-(4-hydroxy-2-methoxycyclohexyl)piperidine-4-carboxamide
SMILESCOC1CC(O)CCC1N1CCC(CC2CC2)(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H34F6N2O3/c1-37-22-13-20(35)4-5-21(22)34-8-6-24(7-9-34,14-16-2-3-16)23(36)33-15-17-10-18(25(27,28)29)12-19(11-17)26(30,31)32/h10-12,16,20-22,35H,2-9,13-15H2,1H3,(H,33,36)
InChIKeyPRTNMTPZRXPYJP-UHFFFAOYSA-N
MW536.56 g/mol
LogP5.15
Rot. Bonds7

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-(4-hydroxy-2-methoxycyclohexyl)piperidine-4-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-(4-hydroxy-2-methoxycyclohexyl)piperidine-4-carboxamide (PubChem CID 87467696) has the molecular formula C26H34F6N2O3 and a molecular weight of 536.56 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-(4-hydroxy-2-methoxycyclohexyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-(4-hydroxy-2-methoxycyclohexyl)piperidine-4-carboxamide
PubChem CID87467696
Molecular FormulaC26H34F6N2O3
Molecular Weight536.56 g/mol
Exact Mass536.25
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-(4-hydroxy-2-methoxycyclohexyl)piperidine-4-carboxamide
SMILESCOC1CC(O)CCC1N1CCC(CC2CC2)(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H34F6N2O3/c1-37-22-13-20(35)4-5-21(22)34-8-6-24(7-9-34,14-16-2-3-16)23(36)33-15-17-10-18(25(27,28)29)12-19(11-17)26(30,31)32/h10-12,16,20-22,35H,2-9,13-15H2,1H3,(H,33,36)
InChIKeyPRTNMTPZRXPYJP-UHFFFAOYSA-N
XLogP5.15
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.56
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-(4-hydroxy-2-methoxycyclohexyl)piperidine-4-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-(4-hydroxy-2-methoxycyclohexyl)piperidine-4-carboxamide (CID 87467696) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-(4-hydroxy-2-methoxycyclohexyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-(4-hydroxy-2-methoxycyclohexyl)piperidine-4-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-(4-hydroxy-2-methoxycyclohexyl)piperidine-4-carboxamide is COC1CC(O)CCC1N1CCC(CC2CC2)(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-(4-hydroxy-2-methoxycyclohexyl)piperidine-4-carboxamide?
The InChIKey is PRTNMTPZRXPYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F6N2O3/c1-37-22-13-20(35)4-5-21(22)34-8-6-24(7-9-34,14-16-2-3-16)23(36)33-15-17-10-18(25(27,28)29)12-19(11-17)26(30,31)32/h10-12,16,20-22,35H,2-9,13-15H2,1H3,(H,33,36).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-(4-hydroxy-2-methoxycyclohexyl)piperidine-4-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-(4-hydroxy-2-methoxycyclohexyl)piperidine-4-carboxamide has a molecular weight of 536.56 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-1-(4-hydroxy-2-methoxycyclohexyl)piperidine-4-carboxamide is sourced from PubChem (CID 87467696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).