N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide

C24H23ClF6N2O2 — CID 18391060

IUPACN-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide
SMILESCCC(=O)N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C24H23ClF6N2O2/c1-2-21(34)32-19-7-8-33(20(13-19)9-14-3-5-18(25)6-4-14)22(35)15-10-16(23(26,27)28)12-17(11-15)24(29,30)31/h3-6,10-12,19-20H,2,7-9,13H2,1H3,(H,32,34)/t19-,20+/m0/s1
InChIKeyJKUZMJIIILWZTC-VQTJNVASSA-N
MW520.90 g/mol
LogP6.12
Rot. Bonds5

About N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide

N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide (PubChem CID 18391060) has the molecular formula C24H23ClF6N2O2 and a molecular weight of 520.90 g/mol. Its IUPAC name is N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide.

Molecular Properties

Compound NameN-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide
PubChem CID18391060
Molecular FormulaC24H23ClF6N2O2
Molecular Weight520.90 g/mol
Exact Mass520.14
IUPAC NameN-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide
SMILESCCC(=O)N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C24H23ClF6N2O2/c1-2-21(34)32-19-7-8-33(20(13-19)9-14-3-5-18(25)6-4-14)22(35)15-10-16(23(26,27)28)12-17(11-15)24(29,30)31/h3-6,10-12,19-20H,2,7-9,13H2,1H3,(H,32,34)/t19-,20+/m0/s1
InChIKeyJKUZMJIIILWZTC-VQTJNVASSA-N
XLogP6.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.90
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide?
The IUPAC name of N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide (CID 18391060) is N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide.
What is the SMILES notation for N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide?
The canonical SMILES for N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide is CCC(=O)N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1.
What is the InChIKey of N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide?
The InChIKey is JKUZMJIIILWZTC-VQTJNVASSA-N. The full InChI is InChI=1S/C24H23ClF6N2O2/c1-2-21(34)32-19-7-8-33(20(13-19)9-14-3-5-18(25)6-4-14)22(35)15-10-16(23(26,27)28)12-17(11-15)24(29,30)31/h3-6,10-12,19-20H,2,7-9,13H2,1H3,(H,32,34)/t19-,20+/m0/s1.
What are the key properties of N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide?
N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide has a molecular weight of 520.90 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide is sourced from PubChem (CID 18391060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).