N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(hydroxymethyl)-1-phenylcyclohexane-1-carboxamide

C24H25F6NO2 — CID 22293461

IUPACN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(hydroxymethyl)-1-phenylcyclohexane-1-carboxamide
SMILESCC(NC(=O)C1(c2ccccc2)CCC(CO)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H25F6NO2/c1-15(17-11-19(23(25,26)27)13-20(12-17)24(28,29)30)31-21(33)22(18-5-3-2-4-6-18)9-7-16(14-32)8-10-22/h2-6,11-13,15-16,32H,7-10,14H2,1H3,(H,31,33)
InChIKeyRQQPKBVZTSZHHL-UHFFFAOYSA-N
MW473.46 g/mol
LogP6.02
Rot. Bonds5

About N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(hydroxymethyl)-1-phenylcyclohexane-1-carboxamide

N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(hydroxymethyl)-1-phenylcyclohexane-1-carboxamide (PubChem CID 22293461) has the molecular formula C24H25F6NO2 and a molecular weight of 473.46 g/mol. Its IUPAC name is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(hydroxymethyl)-1-phenylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(hydroxymethyl)-1-phenylcyclohexane-1-carboxamide
PubChem CID22293461
Molecular FormulaC24H25F6NO2
Molecular Weight473.46 g/mol
Exact Mass473.18
IUPAC NameN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(hydroxymethyl)-1-phenylcyclohexane-1-carboxamide
SMILESCC(NC(=O)C1(c2ccccc2)CCC(CO)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H25F6NO2/c1-15(17-11-19(23(25,26)27)13-20(12-17)24(28,29)30)31-21(33)22(18-5-3-2-4-6-18)9-7-16(14-32)8-10-22/h2-6,11-13,15-16,32H,7-10,14H2,1H3,(H,31,33)
InChIKeyRQQPKBVZTSZHHL-UHFFFAOYSA-N
XLogP6.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.46
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(hydroxymethyl)-1-phenylcyclohexane-1-carboxamide?
The IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(hydroxymethyl)-1-phenylcyclohexane-1-carboxamide (CID 22293461) is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(hydroxymethyl)-1-phenylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(hydroxymethyl)-1-phenylcyclohexane-1-carboxamide?
The canonical SMILES for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(hydroxymethyl)-1-phenylcyclohexane-1-carboxamide is CC(NC(=O)C1(c2ccccc2)CCC(CO)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(hydroxymethyl)-1-phenylcyclohexane-1-carboxamide?
The InChIKey is RQQPKBVZTSZHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F6NO2/c1-15(17-11-19(23(25,26)27)13-20(12-17)24(28,29)30)31-21(33)22(18-5-3-2-4-6-18)9-7-16(14-32)8-10-22/h2-6,11-13,15-16,32H,7-10,14H2,1H3,(H,31,33).
What are the key properties of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(hydroxymethyl)-1-phenylcyclohexane-1-carboxamide?
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(hydroxymethyl)-1-phenylcyclohexane-1-carboxamide has a molecular weight of 473.46 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(hydroxymethyl)-1-phenylcyclohexane-1-carboxamide is sourced from PubChem (CID 22293461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).