(2S)-4,4-difluoro-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]-2-phenoxybutanamide

C22H21F3N6O2 — CID 178109591

IUPAC(2S)-4,4-difluoro-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]-2-phenoxybutanamide
SMILESO=C(Nc1ccc(N2CCC=C(F)C2)cc1-c1nn[nH]n1)[C@H](CC(F)F)Oc1ccccc1
InChIInChI=1S/C22H21F3N6O2/c23-14-5-4-10-31(13-14)15-8-9-18(17(11-15)21-27-29-30-28-21)26-22(32)19(12-20(24)25)33-16-6-2-1-3-7-16/h1-3,5-9,11,19-20H,4,10,12-13H2,(H,26,32)(H,27,28,29,30)/t19-/m0/s1
InChIKeySFBQKLZFCYJMKY-IBGZPJMESA-N
MW458.44 g/mol
LogP3.97
Rot. Bonds8

About (2S)-4,4-difluoro-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]-2-phenoxybutanamide

(2S)-4,4-difluoro-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]-2-phenoxybutanamide (PubChem CID 178109591) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is (2S)-4,4-difluoro-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]-2-phenoxybutanamide.

Molecular Properties

Compound Name(2S)-4,4-difluoro-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]-2-phenoxybutanamide
PubChem CID178109591
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC Name(2S)-4,4-difluoro-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]-2-phenoxybutanamide
SMILESO=C(Nc1ccc(N2CCC=C(F)C2)cc1-c1nn[nH]n1)[C@H](CC(F)F)Oc1ccccc1
InChIInChI=1S/C22H21F3N6O2/c23-14-5-4-10-31(13-14)15-8-9-18(17(11-15)21-27-29-30-28-21)26-22(32)19(12-20(24)25)33-16-6-2-1-3-7-16/h1-3,5-9,11,19-20H,4,10,12-13H2,(H,26,32)(H,27,28,29,30)/t19-/m0/s1
InChIKeySFBQKLZFCYJMKY-IBGZPJMESA-N
XLogP3.97
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(4-chlorophenoxy)-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide
CID 178109558
3-cyclopropyl-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]propanamide;2,6-dimethylphenol
CID 178109775
(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4-difluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide
CID 178109757
N-[5-phenyl-2-(2H-tetrazol-5-yl)phenyl]-3-piperidin-1-ylbenzamide
CID 72700717
(2R)-2-phenoxy-N-(4-pyrrolidin-1-ylphenyl)butanamide
CID 41491672
(2R)-2-phenoxy-N-(4-piperidin-1-ylphenyl)butanamide
CID 7409300
(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide
CID 178109610
(2R)-2-phenoxy-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]butanamide
CID 39189099
3-methyl-4-(2-phenoxybutanoylamino)benzoic acid
CID 17342639
(2S)-N-(2-fluorophenyl)-2-phenoxybutanamide
CID 966418
N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1H-indole-2-carboxamide
CID 67552245
2-(2H-tetrazol-5-yl)benzoic acid
CID 555192

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]-2-phenoxybutanamide?
The IUPAC name of (2S)-4,4-difluoro-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]-2-phenoxybutanamide (CID 178109591) is (2S)-4,4-difluoro-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]-2-phenoxybutanamide.
What is the SMILES notation for (2S)-4,4-difluoro-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]-2-phenoxybutanamide?
The canonical SMILES for (2S)-4,4-difluoro-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]-2-phenoxybutanamide is O=C(Nc1ccc(N2CCC=C(F)C2)cc1-c1nn[nH]n1)[C@H](CC(F)F)Oc1ccccc1.
What is the InChIKey of (2S)-4,4-difluoro-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]-2-phenoxybutanamide?
The InChIKey is SFBQKLZFCYJMKY-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21F3N6O2/c23-14-5-4-10-31(13-14)15-8-9-18(17(11-15)21-27-29-30-28-21)26-22(32)19(12-20(24)25)33-16-6-2-1-3-7-16/h1-3,5-9,11,19-20H,4,10,12-13H2,(H,26,32)(H,27,28,29,30)/t19-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]-2-phenoxybutanamide?
(2S)-4,4-difluoro-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]-2-phenoxybutanamide has a molecular weight of 458.44 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-N-[4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]-2-phenoxybutanamide is sourced from PubChem (CID 178109591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).