trans-(1R,2R)-2-(4-chlorophenyl)-N-[3-oxo-3-(pyridin-4-ylamino)propyl]cyclopropane-1-carboxamide

C18H18ClN3O2 — CID 95299100

IUPACtrans-(1R,2R)-2-(4-chlorophenyl)-N-[3-oxo-3-(pyridin-4-ylamino)propyl]cyclopropane-1-carboxamide
SMILESO=C(CCNC(=O)[C@@H]1C[C@H]1c1ccc(Cl)cc1)Nc1ccncc1
InChIInChI=1S/C18H18ClN3O2/c19-13-3-1-12(2-4-13)15-11-16(15)18(24)21-10-7-17(23)22-14-5-8-20-9-6-14/h1-6,8-9,15-16H,7,10-11H2,(H,21,24)(H,20,22,23)/t15-,16+/m0/s1
InChIKeyLKJSJCNHMYBLLG-JKSUJKDBSA-N
MW343.81 g/mol
LogP2.98
Rot. Bonds6

About trans-(1R,2R)-2-(4-chlorophenyl)-N-[3-oxo-3-(pyridin-4-ylamino)propyl]cyclopropane-1-carboxamide

trans-(1R,2R)-2-(4-chlorophenyl)-N-[3-oxo-3-(pyridin-4-ylamino)propyl]cyclopropane-1-carboxamide (PubChem CID 95299100) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is trans-(1R,2R)-2-(4-chlorophenyl)-N-[3-oxo-3-(pyridin-4-ylamino)propyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(4-chlorophenyl)-N-[3-oxo-3-(pyridin-4-ylamino)propyl]cyclopropane-1-carboxamide
PubChem CID95299100
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Nametrans-(1R,2R)-2-(4-chlorophenyl)-N-[3-oxo-3-(pyridin-4-ylamino)propyl]cyclopropane-1-carboxamide
SMILESO=C(CCNC(=O)[C@@H]1C[C@H]1c1ccc(Cl)cc1)Nc1ccncc1
InChIInChI=1S/C18H18ClN3O2/c19-13-3-1-12(2-4-13)15-11-16(15)18(24)21-10-7-17(23)22-14-5-8-20-9-6-14/h1-6,8-9,15-16H,7,10-11H2,(H,21,24)(H,20,22,23)/t15-,16+/m0/s1
InChIKeyLKJSJCNHMYBLLG-JKSUJKDBSA-N
XLogP2.98
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1R,2R)-2-(2,6-difluorophenyl)-N-[3-oxo-3-(pyridin-4-ylamino)propyl]cyclopropane-1-carboxamide
CID 95770541
trans-(1S,2S)-2-(4-chlorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]cyclopropane-1-carboxamide
CID 95307240
2-(4-chlorophenyl)-N-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]cyclopropane-1-carboxamide
CID 56783038
2-(4-chlorophenyl)-N-(3-pyrazol-1-ylpropyl)cyclopropane-1-carboxamide
CID 19332301
N-pyridin-4-yl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 134009742
6-[(4-chlorophenyl)methylcarbamoylamino]-N-pyridin-4-ylhexanamide
CID 166835235
trans-(1R,2R)-2-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 843468
2-(4-chlorophenyl)-N-[3-(4-chloropyrazol-1-yl)propyl]cyclopropane-1-carboxamide
CID 19330296
cis-(1S,2R)-2-(4-chlorophenyl)-N-pyrazin-2-ylcyclopropane-1-carboxamide
CID 40650433
cis-(1S,2R)-N-[3-(4-chloro-2-methylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 38741503
trans-(1S,2S)-2-(4-fluorophenyl)-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]cyclopropane-1-carboxamide
CID 94811747
trans-(1R,2R)-N-[3-(3-chloro-4-imidazol-1-ylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 95278022

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(4-chlorophenyl)-N-[3-oxo-3-(pyridin-4-ylamino)propyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(4-chlorophenyl)-N-[3-oxo-3-(pyridin-4-ylamino)propyl]cyclopropane-1-carboxamide (CID 95299100) is trans-(1R,2R)-2-(4-chlorophenyl)-N-[3-oxo-3-(pyridin-4-ylamino)propyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-(4-chlorophenyl)-N-[3-oxo-3-(pyridin-4-ylamino)propyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-(4-chlorophenyl)-N-[3-oxo-3-(pyridin-4-ylamino)propyl]cyclopropane-1-carboxamide is O=C(CCNC(=O)[C@@H]1C[C@H]1c1ccc(Cl)cc1)Nc1ccncc1.
What is the InChIKey of trans-(1R,2R)-2-(4-chlorophenyl)-N-[3-oxo-3-(pyridin-4-ylamino)propyl]cyclopropane-1-carboxamide?
The InChIKey is LKJSJCNHMYBLLG-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c19-13-3-1-12(2-4-13)15-11-16(15)18(24)21-10-7-17(23)22-14-5-8-20-9-6-14/h1-6,8-9,15-16H,7,10-11H2,(H,21,24)(H,20,22,23)/t15-,16+/m0/s1.
What are the key properties of trans-(1R,2R)-2-(4-chlorophenyl)-N-[3-oxo-3-(pyridin-4-ylamino)propyl]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-(4-chlorophenyl)-N-[3-oxo-3-(pyridin-4-ylamino)propyl]cyclopropane-1-carboxamide has a molecular weight of 343.81 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(4-chlorophenyl)-N-[3-oxo-3-(pyridin-4-ylamino)propyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 95299100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).