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

C27H29Cl2F6N3O2S — CID 11308222

IUPACN-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCN(C[C@@H](CCN1CC(N2CCS(=O)CC2)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H29Cl2F6N3O2S/c1-36(25(39)19-10-20(26(30,31)32)13-21(11-19)27(33,34)35)14-18(17-2-3-23(28)24(29)12-17)4-5-37-15-22(16-37)38-6-8-41(40)9-7-38/h2-3,10-13,18,22H,4-9,14-16H2,1H3/t18-/m1/s1
InChIKeyDGJKLBINHSDZGQ-GOSISDBHSA-N
MW644.51 g/mol
LogP6.03
Rot. Bonds8

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

N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 11308222) has the molecular formula C27H29Cl2F6N3O2S and a molecular weight of 644.51 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
PubChem CID11308222
Molecular FormulaC27H29Cl2F6N3O2S
Molecular Weight644.51 g/mol
Exact Mass643.13
IUPAC NameN-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCN(C[C@@H](CCN1CC(N2CCS(=O)CC2)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H29Cl2F6N3O2S/c1-36(25(39)19-10-20(26(30,31)32)13-21(11-19)27(33,34)35)14-18(17-2-3-23(28)24(29)12-17)4-5-37-15-22(16-37)38-6-8-41(40)9-7-38/h2-3,10-13,18,22H,4-9,14-16H2,1H3/t18-/m1/s1
InChIKeyDGJKLBINHSDZGQ-GOSISDBHSA-N
XLogP6.03
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.51
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]ethyl]piperidin-2-one
CID 10973497
N-[(3R,4R)-1-[(1-acetylpiperidin-4-yl)carbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 42611207
N-[(3S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 129626842
N-[2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 44216129
[3-(3,4-Dichlorophenyl)-3-[3-[3-(4-methylsulfonylpiperazin-1-yl)azetidin-1-yl]propyl]piperidin-1-yl]-(3,4-difluorophenyl)methanone
CID 21183763
3,5-dichloro-N-[2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methylbenzamide
CID 44216127
N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-3,5-difluoro-N-methylbenzamide
CID 11203323
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
N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 11399415
N-[2-(4-fluorophenyl)-4-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 11714103
N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 11786943
[3,5-Bis(trifluoromethyl)phenyl]-[3-(3,4-dichlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]methanone
CID 15542891

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (CID 11308222) is N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(1-oxo-1,4-thiazinan-4-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-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is CN(C[C@@H](CCN1CC(N2CCS(=O)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-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is DGJKLBINHSDZGQ-GOSISDBHSA-N. The full InChI is InChI=1S/C27H29Cl2F6N3O2S/c1-36(25(39)19-10-20(26(30,31)32)13-21(11-19)27(33,34)35)14-18(17-2-3-23(28)24(29)12-17)4-5-37-15-22(16-37)38-6-8-41(40)9-7-38/h2-3,10-13,18,22H,4-9,14-16H2,1H3/t18-/m1/s1.
What are the key properties of N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 644.51 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 11308222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).