cis-(1R,2S)-N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(3-fluorophenyl)cyclopropane-1-carboxamide

C20H19BrFNO — CID 97077018

IUPACcis-(1R,2S)-N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(3-fluorophenyl)cyclopropane-1-carboxamide
SMILESO=C([C@@H]1C[C@@H]1c1cccc(F)c1)N(Cc1cccc(Br)c1)C1CC1
InChIInChI=1S/C20H19BrFNO/c21-15-5-1-3-13(9-15)12-23(17-7-8-17)20(24)19-11-18(19)14-4-2-6-16(22)10-14/h1-6,9-10,17-19H,7-8,11-12H2/t18-,19-/m1/s1
InChIKeyKTSOJSVLVTZAGA-RTBURBONSA-N
MW388.28 g/mol
LogP4.88
Rot. Bonds5

About cis-(1R,2S)-N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(3-fluorophenyl)cyclopropane-1-carboxamide

cis-(1R,2S)-N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(3-fluorophenyl)cyclopropane-1-carboxamide (PubChem CID 97077018) has the molecular formula C20H19BrFNO and a molecular weight of 388.28 g/mol. Its IUPAC name is cis-(1R,2S)-N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(3-fluorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(3-fluorophenyl)cyclopropane-1-carboxamide
PubChem CID97077018
Molecular FormulaC20H19BrFNO
Molecular Weight388.28 g/mol
Exact Mass387.06
IUPAC Namecis-(1R,2S)-N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(3-fluorophenyl)cyclopropane-1-carboxamide
SMILESO=C([C@@H]1C[C@@H]1c1cccc(F)c1)N(Cc1cccc(Br)c1)C1CC1
InChIInChI=1S/C20H19BrFNO/c21-15-5-1-3-13(9-15)12-23(17-7-8-17)20(24)19-11-18(19)14-4-2-6-16(22)10-14/h1-6,9-10,17-19H,7-8,11-12H2/t18-,19-/m1/s1
InChIKeyKTSOJSVLVTZAGA-RTBURBONSA-N
XLogP4.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

trans-(1S,2S)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-(furan-2-yl)cyclopropane-1-carboxamide
CID 97011420
3-[[2-(3-fluorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid
CID 119212400
1-(3-bromophenyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 55870489
3-[[2-(3-bromophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid
CID 122146499
N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(2,4-difluorophenoxy)acetamide
CID 55596434
(2S,4S)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120621340
N-cyclopropyl-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119284923
4-amino-N-cyclopropyl-N-[(3-fluorophenyl)methyl]cyclohexane-1-carboxamide
CID 60939318
N-cyclopropyl-N-[(3-fluorophenyl)methyl]-4-(methylamino)oxolane-3-carboxamide
CID 66265812
N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-hydroxybenzamide
CID 112817182
N-[(3-bromophenyl)methyl]-N-cyclopropylpiperidine-3-carboxamide;hydrochloride
CID 119284886
cis-(1S,2R)-N-[(2R)-2-cyclopropyl-2-hydroxyethyl]-2-(3-fluorophenyl)-N-methylcyclopropane-1-carboxamide
CID 124738810

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(3-fluorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(3-fluorophenyl)cyclopropane-1-carboxamide (CID 97077018) is cis-(1R,2S)-N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(3-fluorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(3-fluorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(3-fluorophenyl)cyclopropane-1-carboxamide is O=C([C@@H]1C[C@@H]1c1cccc(F)c1)N(Cc1cccc(Br)c1)C1CC1.
What is the InChIKey of cis-(1R,2S)-N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(3-fluorophenyl)cyclopropane-1-carboxamide?
The InChIKey is KTSOJSVLVTZAGA-RTBURBONSA-N. The full InChI is InChI=1S/C20H19BrFNO/c21-15-5-1-3-13(9-15)12-23(17-7-8-17)20(24)19-11-18(19)14-4-2-6-16(22)10-14/h1-6,9-10,17-19H,7-8,11-12H2/t18-,19-/m1/s1.
What are the key properties of cis-(1R,2S)-N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(3-fluorophenyl)cyclopropane-1-carboxamide?
cis-(1R,2S)-N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(3-fluorophenyl)cyclopropane-1-carboxamide has a molecular weight of 388.28 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(3-fluorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 97077018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).