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

C27H29Cl2F6N3OS — CID 11786943

IUPACN-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCN(C[C@@H](CCN1CC(N2CCSCC2)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H29Cl2F6N3OS/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)38-6-8-40-9-7-38/h2-3,10-13,18,22H,4-9,14-16H2,1H3/t18-/m1/s1
InChIKeyQGFZHNQKBYWLTA-GOSISDBHSA-N
MW628.51 g/mol
LogP7.01
Rot. Bonds8

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

N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 11786943) has the molecular formula C27H29Cl2F6N3OS and a molecular weight of 628.51 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
PubChem CID11786943
Molecular FormulaC27H29Cl2F6N3OS
Molecular Weight628.51 g/mol
Exact Mass627.13
IUPAC NameN-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCN(C[C@@H](CCN1CC(N2CCSCC2)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H29Cl2F6N3OS/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)38-6-8-40-9-7-38/h2-3,10-13,18,22H,4-9,14-16H2,1H3/t18-/m1/s1
InChIKeyQGFZHNQKBYWLTA-GOSISDBHSA-N
XLogP7.01
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.51
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (CID 11786943) is N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is CN(C[C@@H](CCN1CC(N2CCSCC2)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-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is QGFZHNQKBYWLTA-GOSISDBHSA-N. The full InChI is InChI=1S/C27H29Cl2F6N3OS/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)38-6-8-40-9-7-38/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-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 628.51 g/mol, XLogP of 7.01, 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-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 11786943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).