trans-(1S,2S)-N-[(R)-(3-bromophenyl)-cyanomethyl]-2-(2,3-difluorophenyl)cyclopropane-1-carboxamide

C18H13BrF2N2O — CID 97216664

IUPACtrans-(1S,2S)-N-[(R)-(3-bromophenyl)-cyanomethyl]-2-(2,3-difluorophenyl)cyclopropane-1-carboxamide
SMILESN#C[C@H](NC(=O)[C@H]1C[C@@H]1c1cccc(F)c1F)c1cccc(Br)c1
InChIInChI=1S/C18H13BrF2N2O/c19-11-4-1-3-10(7-11)16(9-22)23-18(24)14-8-13(14)12-5-2-6-15(20)17(12)21/h1-7,13-14,16H,8H2,(H,23,24)/t13-,14+,16+/m1/s1
InChIKeyHXNUJUOBNNISDP-YCPHGPKFSA-N
MW391.22 g/mol
LogP4.21
Rot. Bonds4

About trans-(1S,2S)-N-[(R)-(3-bromophenyl)-cyanomethyl]-2-(2,3-difluorophenyl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[(R)-(3-bromophenyl)-cyanomethyl]-2-(2,3-difluorophenyl)cyclopropane-1-carboxamide (PubChem CID 97216664) has the molecular formula C18H13BrF2N2O and a molecular weight of 391.22 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(R)-(3-bromophenyl)-cyanomethyl]-2-(2,3-difluorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(R)-(3-bromophenyl)-cyanomethyl]-2-(2,3-difluorophenyl)cyclopropane-1-carboxamide
PubChem CID97216664
Molecular FormulaC18H13BrF2N2O
Molecular Weight391.22 g/mol
Exact Mass390.02
IUPAC Nametrans-(1S,2S)-N-[(R)-(3-bromophenyl)-cyanomethyl]-2-(2,3-difluorophenyl)cyclopropane-1-carboxamide
SMILESN#C[C@H](NC(=O)[C@H]1C[C@@H]1c1cccc(F)c1F)c1cccc(Br)c1
InChIInChI=1S/C18H13BrF2N2O/c19-11-4-1-3-10(7-11)16(9-22)23-18(24)14-8-13(14)12-5-2-6-15(20)17(12)21/h1-7,13-14,16H,8H2,(H,23,24)/t13-,14+,16+/m1/s1
InChIKeyHXNUJUOBNNISDP-YCPHGPKFSA-N
XLogP4.21
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(R)-(3-bromophenyl)-cyanomethyl]-2-(2,3-difluorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(R)-(3-bromophenyl)-cyanomethyl]-2-(2,3-difluorophenyl)cyclopropane-1-carboxamide (CID 97216664) is trans-(1S,2S)-N-[(R)-(3-bromophenyl)-cyanomethyl]-2-(2,3-difluorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(R)-(3-bromophenyl)-cyanomethyl]-2-(2,3-difluorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(R)-(3-bromophenyl)-cyanomethyl]-2-(2,3-difluorophenyl)cyclopropane-1-carboxamide is N#C[C@H](NC(=O)[C@H]1C[C@@H]1c1cccc(F)c1F)c1cccc(Br)c1.
What is the InChIKey of trans-(1S,2S)-N-[(R)-(3-bromophenyl)-cyanomethyl]-2-(2,3-difluorophenyl)cyclopropane-1-carboxamide?
The InChIKey is HXNUJUOBNNISDP-YCPHGPKFSA-N. The full InChI is InChI=1S/C18H13BrF2N2O/c19-11-4-1-3-10(7-11)16(9-22)23-18(24)14-8-13(14)12-5-2-6-15(20)17(12)21/h1-7,13-14,16H,8H2,(H,23,24)/t13-,14+,16+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[(R)-(3-bromophenyl)-cyanomethyl]-2-(2,3-difluorophenyl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[(R)-(3-bromophenyl)-cyanomethyl]-2-(2,3-difluorophenyl)cyclopropane-1-carboxamide has a molecular weight of 391.22 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[(R)-(3-bromophenyl)-cyanomethyl]-2-(2,3-difluorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 97216664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).