(2R)-N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-propan-2-yl-1,4-diazepane-1-carboxamide

C20H22Cl3FN4O — CID 118068251

IUPAC(2R)-N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCC(C)[C@@H]1CN(c2c(Cl)cncc2Cl)CCCN1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H22Cl3FN4O/c1-12(2)18-11-27(19-15(22)9-25-10-16(19)23)6-3-7-28(18)20(29)26-13-4-5-17(24)14(21)8-13/h4-5,8-10,12,18H,3,6-7,11H2,1-2H3,(H,26,29)/t18-/m0/s1
InChIKeyDKSHKXRJUYTTCA-SFHVURJKSA-N
MW459.78 g/mol
LogP5.95
Rot. Bonds3

About (2R)-N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-propan-2-yl-1,4-diazepane-1-carboxamide

(2R)-N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-propan-2-yl-1,4-diazepane-1-carboxamide (PubChem CID 118068251) has the molecular formula C20H22Cl3FN4O and a molecular weight of 459.78 g/mol. Its IUPAC name is (2R)-N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-propan-2-yl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-propan-2-yl-1,4-diazepane-1-carboxamide
PubChem CID118068251
Molecular FormulaC20H22Cl3FN4O
Molecular Weight459.78 g/mol
Exact Mass458.08
IUPAC Name(2R)-N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCC(C)[C@@H]1CN(c2c(Cl)cncc2Cl)CCCN1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H22Cl3FN4O/c1-12(2)18-11-27(19-15(22)9-25-10-16(19)23)6-3-7-28(18)20(29)26-13-4-5-17(24)14(21)8-13/h4-5,8-10,12,18H,3,6-7,11H2,1-2H3,(H,26,29)/t18-/m0/s1
InChIKeyDKSHKXRJUYTTCA-SFHVURJKSA-N
XLogP5.95
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.78
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-methyl-1,4-diazepane-1-carboxamide
CID 118068244
N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-7-methyl-1,4-diazepane-1-carboxamide
CID 118068249
1-(3-chloro-4-fluorophenyl)-3-[(3S)-1-(3,5-dichloro-4-pyridinyl)piperidin-3-yl]urea
CID 134359756
4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chloro-4-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 118068271
4-(3,5-dichloro-4-pyridinyl)-N-(3-fluoro-4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 118326998
(6R)-3-(3,5-dichloro-4-pyridinyl)-N-(3,4-difluorophenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
CID 130410453
N-(3-chloro-4-fluorophenyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 118068196
(2S)-N-(3-chloro-4-fluorophenyl)-2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidine-1-carboxamide
CID 95079926
(2R)-N-(3-chloro-4-fluorophenyl)-2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidine-1-carboxamide
CID 95079928
(3R)-N-(3-chloro-4-fluorophenyl)-3-(dimethylamino)pyrrolidine-1-carboxamide
CID 140894275
N-(3-chloro-4-fluorophenyl)piperidine-1-carboxamide
CID 108987923
2-[1-[(3-chloro-4-fluorophenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61194799

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-propan-2-yl-1,4-diazepane-1-carboxamide?
The IUPAC name of (2R)-N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-propan-2-yl-1,4-diazepane-1-carboxamide (CID 118068251) is (2R)-N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-propan-2-yl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for (2R)-N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-propan-2-yl-1,4-diazepane-1-carboxamide?
The canonical SMILES for (2R)-N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-propan-2-yl-1,4-diazepane-1-carboxamide is CC(C)[C@@H]1CN(c2c(Cl)cncc2Cl)CCCN1C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of (2R)-N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-propan-2-yl-1,4-diazepane-1-carboxamide?
The InChIKey is DKSHKXRJUYTTCA-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22Cl3FN4O/c1-12(2)18-11-27(19-15(22)9-25-10-16(19)23)6-3-7-28(18)20(29)26-13-4-5-17(24)14(21)8-13/h4-5,8-10,12,18H,3,6-7,11H2,1-2H3,(H,26,29)/t18-/m0/s1.
What are the key properties of (2R)-N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-propan-2-yl-1,4-diazepane-1-carboxamide?
(2R)-N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-propan-2-yl-1,4-diazepane-1-carboxamide has a molecular weight of 459.78 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-propan-2-yl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 118068251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).