N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

C28H30Cl2F7N3O — CID 11308118

IUPACN-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCN(C[C@@H](CCN1CC(N2CCC(F)CC2)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H30Cl2F7N3O/c1-38(26(41)19-10-20(27(32,33)34)13-21(11-19)28(35,36)37)14-18(17-2-3-24(29)25(30)12-17)4-7-39-15-23(16-39)40-8-5-22(31)6-9-40/h2-3,10-13,18,22-23H,4-9,14-16H2,1H3/t18-/m1/s1
InChIKeySNNKPUMVMMXDBX-GOSISDBHSA-N
MW628.46 g/mol
LogP7.39
Rot. Bonds8

About N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 11308118) has the molecular formula C28H30Cl2F7N3O and a molecular weight of 628.46 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
PubChem CID11308118
Molecular FormulaC28H30Cl2F7N3O
Molecular Weight628.46 g/mol
Exact Mass627.17
IUPAC NameN-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCN(C[C@@H](CCN1CC(N2CCC(F)CC2)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H30Cl2F7N3O/c1-38(26(41)19-10-20(27(32,33)34)13-21(11-19)28(35,36)37)14-18(17-2-3-24(29)25(30)12-17)4-7-39-15-23(16-39)40-8-5-22(31)6-9-40/h2-3,10-13,18,22-23H,4-9,14-16H2,1H3/t18-/m1/s1
InChIKeySNNKPUMVMMXDBX-GOSISDBHSA-N
XLogP7.39
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.46
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (CID 11308118) is N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is CN(C[C@@H](CCN1CC(N2CCC(F)CC2)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is SNNKPUMVMMXDBX-GOSISDBHSA-N. The full InChI is InChI=1S/C28H30Cl2F7N3O/c1-38(26(41)19-10-20(27(32,33)34)13-21(11-19)28(35,36)37)14-18(17-2-3-24(29)25(30)12-17)4-7-39-15-23(16-39)40-8-5-22(31)6-9-40/h2-3,10-13,18,22-23H,4-9,14-16H2,1H3/t18-/m1/s1.
What are the key properties of N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 628.46 g/mol, XLogP of 7.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 11308118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).