cis-(1R,2S)-N-(2,2-difluoroethyl)-2-[6-(4-fluorophenyl)-3,4-dihydropyridin-3-yl]cyclopropane-1-carboxamide

C17H17F3N2O — CID 89112932

IUPACcis-(1R,2S)-N-(2,2-difluoroethyl)-2-[6-(4-fluorophenyl)-3,4-dihydropyridin-3-yl]cyclopropane-1-carboxamide
SMILESO=C(NCC(F)F)[C@@H]1C[C@H]1C1C=NC(c2ccc(F)cc2)=CC1
InChIInChI=1S/C17H17F3N2O/c18-12-4-1-10(2-5-12)15-6-3-11(8-21-15)13-7-14(13)17(23)22-9-16(19)20/h1-2,4-6,8,11,13-14,16H,3,7,9H2,(H,22,23)/t11?,13-,14+/m0/s1
InChIKeyGABVLTFKECWWCP-SBKAZOPESA-N
MW322.33 g/mol
LogP3.27
Rot. Bonds5

About cis-(1R,2S)-N-(2,2-difluoroethyl)-2-[6-(4-fluorophenyl)-3,4-dihydropyridin-3-yl]cyclopropane-1-carboxamide

cis-(1R,2S)-N-(2,2-difluoroethyl)-2-[6-(4-fluorophenyl)-3,4-dihydropyridin-3-yl]cyclopropane-1-carboxamide (PubChem CID 89112932) has the molecular formula C17H17F3N2O and a molecular weight of 322.33 g/mol. Its IUPAC name is cis-(1R,2S)-N-(2,2-difluoroethyl)-2-[6-(4-fluorophenyl)-3,4-dihydropyridin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-(2,2-difluoroethyl)-2-[6-(4-fluorophenyl)-3,4-dihydropyridin-3-yl]cyclopropane-1-carboxamide
PubChem CID89112932
Molecular FormulaC17H17F3N2O
Molecular Weight322.33 g/mol
Exact Mass322.13
IUPAC Namecis-(1R,2S)-N-(2,2-difluoroethyl)-2-[6-(4-fluorophenyl)-3,4-dihydropyridin-3-yl]cyclopropane-1-carboxamide
SMILESO=C(NCC(F)F)[C@@H]1C[C@H]1C1C=NC(c2ccc(F)cc2)=CC1
InChIInChI=1S/C17H17F3N2O/c18-12-4-1-10(2-5-12)15-6-3-11(8-21-15)13-7-14(13)17(23)22-9-16(19)20/h1-2,4-6,8,11,13-14,16H,3,7,9H2,(H,22,23)/t11?,13-,14+/m0/s1
InChIKeyGABVLTFKECWWCP-SBKAZOPESA-N
XLogP3.27
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-(2,2-difluoroethyl)-2-[6-(4-fluorophenyl)-3,4-dihydropyridin-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-(2,2-difluoroethyl)-2-[6-(4-fluorophenyl)-3,4-dihydropyridin-3-yl]cyclopropane-1-carboxamide (CID 89112932) is cis-(1R,2S)-N-(2,2-difluoroethyl)-2-[6-(4-fluorophenyl)-3,4-dihydropyridin-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-(2,2-difluoroethyl)-2-[6-(4-fluorophenyl)-3,4-dihydropyridin-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-(2,2-difluoroethyl)-2-[6-(4-fluorophenyl)-3,4-dihydropyridin-3-yl]cyclopropane-1-carboxamide is O=C(NCC(F)F)[C@@H]1C[C@H]1C1C=NC(c2ccc(F)cc2)=CC1.
What is the InChIKey of cis-(1R,2S)-N-(2,2-difluoroethyl)-2-[6-(4-fluorophenyl)-3,4-dihydropyridin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is GABVLTFKECWWCP-SBKAZOPESA-N. The full InChI is InChI=1S/C17H17F3N2O/c18-12-4-1-10(2-5-12)15-6-3-11(8-21-15)13-7-14(13)17(23)22-9-16(19)20/h1-2,4-6,8,11,13-14,16H,3,7,9H2,(H,22,23)/t11?,13-,14+/m0/s1.
What are the key properties of cis-(1R,2S)-N-(2,2-difluoroethyl)-2-[6-(4-fluorophenyl)-3,4-dihydropyridin-3-yl]cyclopropane-1-carboxamide?
cis-(1R,2S)-N-(2,2-difluoroethyl)-2-[6-(4-fluorophenyl)-3,4-dihydropyridin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 322.33 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-(2,2-difluoroethyl)-2-[6-(4-fluorophenyl)-3,4-dihydropyridin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 89112932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).