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

C18H18Cl3FN4O — CID 118068244

IUPACN-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-methyl-1,4-diazepane-1-carboxamide
SMILESCC1CN(c2c(Cl)cncc2Cl)CCCN1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H18Cl3FN4O/c1-11-10-25(17-14(20)8-23-9-15(17)21)5-2-6-26(11)18(27)24-12-3-4-16(22)13(19)7-12/h3-4,7-9,11H,2,5-6,10H2,1H3,(H,24,27)
InChIKeyYFSYSWUSFKGOIM-UHFFFAOYSA-N
MW431.73 g/mol
LogP5.31
Rot. Bonds2

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

N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-methyl-1,4-diazepane-1-carboxamide (PubChem CID 118068244) has the molecular formula C18H18Cl3FN4O and a molecular weight of 431.73 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-methyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-methyl-1,4-diazepane-1-carboxamide
PubChem CID118068244
Molecular FormulaC18H18Cl3FN4O
Molecular Weight431.73 g/mol
Exact Mass430.05
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-methyl-1,4-diazepane-1-carboxamide
SMILESCC1CN(c2c(Cl)cncc2Cl)CCCN1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H18Cl3FN4O/c1-11-10-25(17-14(20)8-23-9-15(17)21)5-2-6-26(11)18(27)24-12-3-4-16(22)13(19)7-12/h3-4,7-9,11H,2,5-6,10H2,1H3,(H,24,27)
InChIKeyYFSYSWUSFKGOIM-UHFFFAOYSA-N
XLogP5.31
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.73
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-methyl-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

(2R)-N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-propan-2-yl-1,4-diazepane-1-carboxamide
CID 118068251
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
(2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide
CID 67344381
(6S)-N-(3-chloro-4-fluorophenyl)-3-(4-hydroxypiperidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121484191
(6R)-3-(3,5-dichloro-4-pyridinyl)-N-(3,4-difluorophenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
CID 130410453
(6S)-N-(3-chloro-4-fluorophenyl)-3-(2,6-dimethylmorpholin-4-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121484126
N-(3-chloro-4-fluorophenyl)-3,6-dimethylazocane-1-carboxamide
CID 144845950
N-(3-chloro-4-fluorophenyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 118068196
N-(3-chloro-4-fluorophenyl)-6-methyl-3-(4-methyl-2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121484605

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-methyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-methyl-1,4-diazepane-1-carboxamide (CID 118068244) is N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-methyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-methyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-methyl-1,4-diazepane-1-carboxamide is CC1CN(c2c(Cl)cncc2Cl)CCCN1C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-methyl-1,4-diazepane-1-carboxamide?
The InChIKey is YFSYSWUSFKGOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl3FN4O/c1-11-10-25(17-14(20)8-23-9-15(17)21)5-2-6-26(11)18(27)24-12-3-4-16(22)13(19)7-12/h3-4,7-9,11H,2,5-6,10H2,1H3,(H,24,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-methyl-1,4-diazepane-1-carboxamide?
N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-methyl-1,4-diazepane-1-carboxamide has a molecular weight of 431.73 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-methyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 118068244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).