(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(hydroxymethyl)-1-phenylcyclohexyl]propanamide

C24H25F6NO2 — CID 87889310

IUPAC(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(hydroxymethyl)-1-phenylcyclohexyl]propanamide
SMILESC[C@H](C(=O)NC1(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)21(33)31-22(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)/t15-,16?,22?/m0/s1
InChIKeyBSUKUZDMLZEXDN-KKWNJKKUSA-N
MW473.46 g/mol
LogP6.02
Rot. Bonds5

About (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(hydroxymethyl)-1-phenylcyclohexyl]propanamide

(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(hydroxymethyl)-1-phenylcyclohexyl]propanamide (PubChem CID 87889310) has the molecular formula C24H25F6NO2 and a molecular weight of 473.46 g/mol. Its IUPAC name is (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(hydroxymethyl)-1-phenylcyclohexyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(hydroxymethyl)-1-phenylcyclohexyl]propanamide
PubChem CID87889310
Molecular FormulaC24H25F6NO2
Molecular Weight473.46 g/mol
Exact Mass473.18
IUPAC Name(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(hydroxymethyl)-1-phenylcyclohexyl]propanamide
SMILESC[C@H](C(=O)NC1(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)21(33)31-22(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)/t15-,16?,22?/m0/s1
InChIKeyBSUKUZDMLZEXDN-KKWNJKKUSA-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 (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(hydroxymethyl)-1-phenylcyclohexyl]propanamide?
The IUPAC name of (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(hydroxymethyl)-1-phenylcyclohexyl]propanamide (CID 87889310) is (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(hydroxymethyl)-1-phenylcyclohexyl]propanamide.
What is the SMILES notation for (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(hydroxymethyl)-1-phenylcyclohexyl]propanamide?
The canonical SMILES for (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(hydroxymethyl)-1-phenylcyclohexyl]propanamide is C[C@H](C(=O)NC1(c2ccccc2)CCC(CO)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(hydroxymethyl)-1-phenylcyclohexyl]propanamide?
The InChIKey is BSUKUZDMLZEXDN-KKWNJKKUSA-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)21(33)31-22(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)/t15-,16?,22?/m0/s1.
What are the key properties of (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(hydroxymethyl)-1-phenylcyclohexyl]propanamide?
(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(hydroxymethyl)-1-phenylcyclohexyl]propanamide 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 (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(hydroxymethyl)-1-phenylcyclohexyl]propanamide is sourced from PubChem (CID 87889310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).