(5R)-N-(3-chloro-2-morpholin-4-ylphenyl)-5-(trifluoromethyl)-1,4-diazepane-1-carboxamide

C17H22ClF3N4O2 — CID 95784144

IUPAC(5R)-N-(3-chloro-2-morpholin-4-ylphenyl)-5-(trifluoromethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cccc(Cl)c1N1CCOCC1)N1CCN[C@@H](C(F)(F)F)CC1
InChIInChI=1S/C17H22ClF3N4O2/c18-12-2-1-3-13(15(12)24-8-10-27-11-9-24)23-16(26)25-6-4-14(17(19,20)21)22-5-7-25/h1-3,14,22H,4-11H2,(H,23,26)/t14-/m1/s1
InChIKeyKKQSDYXTHYTEBW-CQSZACIVSA-N
MW406.84 g/mol
LogP2.93
Rot. Bonds2

About (5R)-N-(3-chloro-2-morpholin-4-ylphenyl)-5-(trifluoromethyl)-1,4-diazepane-1-carboxamide

(5R)-N-(3-chloro-2-morpholin-4-ylphenyl)-5-(trifluoromethyl)-1,4-diazepane-1-carboxamide (PubChem CID 95784144) has the molecular formula C17H22ClF3N4O2 and a molecular weight of 406.84 g/mol. Its IUPAC name is (5R)-N-(3-chloro-2-morpholin-4-ylphenyl)-5-(trifluoromethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name(5R)-N-(3-chloro-2-morpholin-4-ylphenyl)-5-(trifluoromethyl)-1,4-diazepane-1-carboxamide
PubChem CID95784144
Molecular FormulaC17H22ClF3N4O2
Molecular Weight406.84 g/mol
Exact Mass406.14
IUPAC Name(5R)-N-(3-chloro-2-morpholin-4-ylphenyl)-5-(trifluoromethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cccc(Cl)c1N1CCOCC1)N1CCN[C@@H](C(F)(F)F)CC1
InChIInChI=1S/C17H22ClF3N4O2/c18-12-2-1-3-13(15(12)24-8-10-27-11-9-24)23-16(26)25-6-4-14(17(19,20)21)22-5-7-25/h1-3,14,22H,4-11H2,(H,23,26)/t14-/m1/s1
InChIKeyKKQSDYXTHYTEBW-CQSZACIVSA-N
XLogP2.93
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.84
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5R)-N-(3-chloro-2-morpholin-4-ylphenyl)-5-(trifluoromethyl)-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

N-(3-chloro-2-morpholin-4-ylphenyl)-4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]piperidine-1-carboxamide
CID 95784456
tert-butyl 4-[(3-chloro-2-morpholin-4-ylphenyl)carbamoyl]piperidine-1-carboxylate
CID 24614259
(2S)-N-(3-chloro-2-morpholin-4-ylphenyl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 38938290
(1S)-N-(3-chloro-2-morpholin-4-ylphenyl)cyclohex-3-ene-1-carboxamide
CID 25347228
(2R,3R)-N-(3-chloro-2-morpholin-4-ylphenyl)-2,3-dimethylthiomorpholine-4-carboxamide
CID 97091089
N-(3-chloro-2-morpholin-4-ylphenyl)-2-fluorobenzamide
CID 952438
3,4-dichloro-N-(3-chloro-2-morpholin-4-ylphenyl)benzamide
CID 3478748
2-chloro-N-(3-chloro-2-morpholin-4-ylphenyl)-5-iodobenzamide
CID 3968174
N-(3-chloro-2-morpholin-4-ylphenyl)-2-hydroxy-2-phenylacetamide
CID 111432211
N-(3-chloro-2-morpholin-4-ylphenyl)-3-phenylthiomorpholine-4-carboxamide
CID 71931009
N-(3-chloro-2-morpholin-4-ylphenyl)-3-(cyclopropanecarbonylamino)benzamide
CID 30461617
N-(3-chloro-2-morpholin-4-ylphenyl)-2-methyl-3-(methylamino)propanamide
CID 119840536

Frequently Asked Questions

What is the IUPAC name of (5R)-N-(3-chloro-2-morpholin-4-ylphenyl)-5-(trifluoromethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of (5R)-N-(3-chloro-2-morpholin-4-ylphenyl)-5-(trifluoromethyl)-1,4-diazepane-1-carboxamide (CID 95784144) is (5R)-N-(3-chloro-2-morpholin-4-ylphenyl)-5-(trifluoromethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for (5R)-N-(3-chloro-2-morpholin-4-ylphenyl)-5-(trifluoromethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for (5R)-N-(3-chloro-2-morpholin-4-ylphenyl)-5-(trifluoromethyl)-1,4-diazepane-1-carboxamide is O=C(Nc1cccc(Cl)c1N1CCOCC1)N1CCN[C@@H](C(F)(F)F)CC1.
What is the InChIKey of (5R)-N-(3-chloro-2-morpholin-4-ylphenyl)-5-(trifluoromethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is KKQSDYXTHYTEBW-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22ClF3N4O2/c18-12-2-1-3-13(15(12)24-8-10-27-11-9-24)23-16(26)25-6-4-14(17(19,20)21)22-5-7-25/h1-3,14,22H,4-11H2,(H,23,26)/t14-/m1/s1.
What are the key properties of (5R)-N-(3-chloro-2-morpholin-4-ylphenyl)-5-(trifluoromethyl)-1,4-diazepane-1-carboxamide?
(5R)-N-(3-chloro-2-morpholin-4-ylphenyl)-5-(trifluoromethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 406.84 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-(3-chloro-2-morpholin-4-ylphenyl)-5-(trifluoromethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 95784144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).