2-chloro-5-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methylcarbamoylamino]-N-propylbenzamide

C16H22ClFN4O2 — CID 74249961

IUPAC2-chloro-5-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methylcarbamoylamino]-N-propylbenzamide
SMILESCCCNC(=O)c1cc(NC(=O)NC[C@@H]2C[C@H](F)CN2)ccc1Cl
InChIInChI=1S/C16H22ClFN4O2/c1-2-5-19-15(23)13-7-11(3-4-14(13)17)22-16(24)21-9-12-6-10(18)8-20-12/h3-4,7,10,12,20H,2,5-6,8-9H2,1H3,(H,19,23)(H2,21,22,24)/t10-,12-/m0/s1
InChIKeyRSDNXBOKSYYIQK-JQWIXIFHSA-N
MW356.83 g/mol
LogP2.30
Rot. Bonds6

About 2-chloro-5-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methylcarbamoylamino]-N-propylbenzamide

2-chloro-5-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methylcarbamoylamino]-N-propylbenzamide (PubChem CID 74249961) has the molecular formula C16H22ClFN4O2 and a molecular weight of 356.83 g/mol. Its IUPAC name is 2-chloro-5-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methylcarbamoylamino]-N-propylbenzamide.

Molecular Properties

Compound Name2-chloro-5-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methylcarbamoylamino]-N-propylbenzamide
PubChem CID74249961
Molecular FormulaC16H22ClFN4O2
Molecular Weight356.83 g/mol
Exact Mass356.14
IUPAC Name2-chloro-5-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methylcarbamoylamino]-N-propylbenzamide
SMILESCCCNC(=O)c1cc(NC(=O)NC[C@@H]2C[C@H](F)CN2)ccc1Cl
InChIInChI=1S/C16H22ClFN4O2/c1-2-5-19-15(23)13-7-11(3-4-14(13)17)22-16(24)21-9-12-6-10(18)8-20-12/h3-4,7,10,12,20H,2,5-6,8-9H2,1H3,(H,19,23)(H2,21,22,24)/t10-,12-/m0/s1
InChIKeyRSDNXBOKSYYIQK-JQWIXIFHSA-N
XLogP2.30
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-Chloro-N-(2-(4-(5-chloro-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)benzamide
CID 25105712
2-Chloro-N,N-Dimethyl-5-[({2-[3-(Prop-1-En-2-Yl)phenyl]propan-2-Yl}carbamoyl)amino]benzamide
CID 71450059
5-(Acetylamino)-2-chlorobenzamide
CID 793682
cis-1-(4-chlorophenyl)-3-(2-(4-(2-oxopyridin-1(2H)-yl)benzamido)cyclopentyl)urea
CID 44432542
(S)-N-(1-(4-(5-chloro-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)propan-2-yl)-3,4-difluorobenzamide
CID 44573120
(S)-N-(1-(4-(5-chloro-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)propan-2-yl)-4-fluorobenzamide
CID 44573809
2-chloro-5-[[1-(3-isopropenylphenyl)-1-methyl-ethyl]carbamoylamino]-N-methyl-benzamide
CID 71453701
N-[4-chloro-3-(trifluoromethyl)phenyl]-8-(2,6-difluorobenzoyl)-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 72376041
N-(4-chloro-3-methylphenyl)-8-(2,6-difluorobenzoyl)-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 72376130
1-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-N-cyclopentylpiperidine-4-carboxamide
CID 72703640
4-chloro-N-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-4-oxobutyl]benzamide
CID 25162413
5-(3-(4-chlorophenyl)ureido)-2-fluoro-N-(2-(pyrrolidin-1-yl)ethyl)benzamide
CID 46888913

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methylcarbamoylamino]-N-propylbenzamide?
The IUPAC name of 2-chloro-5-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methylcarbamoylamino]-N-propylbenzamide (CID 74249961) is 2-chloro-5-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methylcarbamoylamino]-N-propylbenzamide.
What is the SMILES notation for 2-chloro-5-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methylcarbamoylamino]-N-propylbenzamide?
The canonical SMILES for 2-chloro-5-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methylcarbamoylamino]-N-propylbenzamide is CCCNC(=O)c1cc(NC(=O)NC[C@@H]2C[C@H](F)CN2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methylcarbamoylamino]-N-propylbenzamide?
The InChIKey is RSDNXBOKSYYIQK-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H22ClFN4O2/c1-2-5-19-15(23)13-7-11(3-4-14(13)17)22-16(24)21-9-12-6-10(18)8-20-12/h3-4,7,10,12,20H,2,5-6,8-9H2,1H3,(H,19,23)(H2,21,22,24)/t10-,12-/m0/s1.
What are the key properties of 2-chloro-5-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methylcarbamoylamino]-N-propylbenzamide?
2-chloro-5-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methylcarbamoylamino]-N-propylbenzamide has a molecular weight of 356.83 g/mol, XLogP of 2.30, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methylcarbamoylamino]-N-propylbenzamide is sourced from PubChem (CID 74249961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).