4-chloro-N-[(2S)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]benzamide

C21H22ClF3N4O2 — CID 31615982

IUPAC4-chloro-N-[(2S)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H22ClF3N4O2/c1-14(27-19(30)15-3-6-17(22)7-4-15)20(31)29-10-2-9-28(11-12-29)18-8-5-16(13-26-18)21(23,24)25/h3-8,13-14H,2,9-12H2,1H3,(H,27,30)/t14-/m0/s1
InChIKeyCDCXKUWPFGOOGV-AWEZNQCLSA-N
MW454.88 g/mol
LogP3.61
Rot. Bonds4

About 4-chloro-N-[(2S)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]benzamide

4-chloro-N-[(2S)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]benzamide (PubChem CID 31615982) has the molecular formula C21H22ClF3N4O2 and a molecular weight of 454.88 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]benzamide
PubChem CID31615982
Molecular FormulaC21H22ClF3N4O2
Molecular Weight454.88 g/mol
Exact Mass454.14
IUPAC Name4-chloro-N-[(2S)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H22ClF3N4O2/c1-14(27-19(30)15-3-6-17(22)7-4-15)20(31)29-10-2-9-28(11-12-29)18-8-5-16(13-26-18)21(23,24)25/h3-8,13-14H,2,9-12H2,1H3,(H,27,30)/t14-/m0/s1
InChIKeyCDCXKUWPFGOOGV-AWEZNQCLSA-N
XLogP3.61
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.88
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

N-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]thiophene-2-carboxamide
CID 55489173
N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]acetamide
CID 46692364
(3,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 55414431
(3,4-dimethylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 2815605
N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 46629897
(3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 22108115
2,2-dimethyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]propanamide
CID 29303701
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
4-chloro-N-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzamide
CID 112760576
2-methyl-N-[(2R)-4-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentan-2-yl]benzamide
CID 31939528
methyl (E)-4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]but-2-enoate
CID 146099466
[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 22107997

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(2S)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]benzamide (CID 31615982) is 4-chloro-N-[(2S)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(2S)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]benzamide is C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 4-chloro-N-[(2S)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]benzamide?
The InChIKey is CDCXKUWPFGOOGV-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22ClF3N4O2/c1-14(27-19(30)15-3-6-17(22)7-4-15)20(31)29-10-2-9-28(11-12-29)18-8-5-16(13-26-18)21(23,24)25/h3-8,13-14H,2,9-12H2,1H3,(H,27,30)/t14-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]benzamide?
4-chloro-N-[(2S)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]benzamide has a molecular weight of 454.88 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]benzamide is sourced from PubChem (CID 31615982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).