3-fluoro-N-[3-[[[3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]methyl]phenyl]benzamide

C24H21FN6O2 — CID 55894567

IUPAC3-fluoro-N-[3-[[[3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]methyl]phenyl]benzamide
SMILESO=C(Nc1cccc(CNC(=O)C(Cc2ccccc2)n2cnnn2)c1)c1cccc(F)c1
InChIInChI=1S/C24H21FN6O2/c25-20-10-5-9-19(14-20)23(32)28-21-11-4-8-18(12-21)15-26-24(33)22(31-16-27-29-30-31)13-17-6-2-1-3-7-17/h1-12,14,16,22H,13,15H2,(H,26,33)(H,28,32)
InChIKeyJTKAHGGQESGCPH-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.16
Rot. Bonds8

About 3-fluoro-N-[3-[[[3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]methyl]phenyl]benzamide

3-fluoro-N-[3-[[[3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]methyl]phenyl]benzamide (PubChem CID 55894567) has the molecular formula C24H21FN6O2 and a molecular weight of 444.47 g/mol. Its IUPAC name is 3-fluoro-N-[3-[[[3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[3-[[[3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]methyl]phenyl]benzamide
PubChem CID55894567
Molecular FormulaC24H21FN6O2
Molecular Weight444.47 g/mol
Exact Mass444.17
IUPAC Name3-fluoro-N-[3-[[[3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]methyl]phenyl]benzamide
SMILESO=C(Nc1cccc(CNC(=O)C(Cc2ccccc2)n2cnnn2)c1)c1cccc(F)c1
InChIInChI=1S/C24H21FN6O2/c25-20-10-5-9-19(14-20)23(32)28-21-11-4-8-18(12-21)15-26-24(33)22(31-16-27-29-30-31)13-17-6-2-1-3-7-17/h1-12,14,16,22H,13,15H2,(H,26,33)(H,28,32)
InChIKeyJTKAHGGQESGCPH-UHFFFAOYSA-N
XLogP3.16
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[(3-fluorophenyl)methyl]-3-phenyl-2-(tetrazol-1-yl)propanamide
CID 94048317
3-phenyl-N-[[3-(phenylmethoxymethyl)phenyl]methyl]-2-(tetrazol-1-yl)propanamide
CID 60556281
N-(2,4-difluorophenyl)-3-phenyl-2-(tetrazol-1-yl)propanamide
CID 51229552
3-fluoro-N-[3-[(2,3,3,3-tetrafluoropropanoylamino)methyl]phenyl]benzamide
CID 119039957
5-chloro-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-2-methoxy-4-(tetrazol-1-yl)benzamide
CID 55892914
(2S)-N-[(3-methylthiophen-2-yl)methyl]-3-phenyl-2-(tetrazol-1-yl)propanamide
CID 33264815
3-phenyl-N-[3-(pyrazol-1-ylmethyl)phenyl]-2-(tetrazol-1-yl)propanamide
CID 55610798
(2R)-N-(furan-2-ylmethyl)-3-phenyl-2-(tetrazol-1-yl)propanamide
CID 94814888
(2R)-3-phenyl-N-prop-2-ynyl-2-(tetrazol-1-yl)propanamide
CID 94393857
(2S)-N-[2-(2-fluorophenyl)ethyl]-3-phenyl-2-(tetrazol-1-yl)propanamide
CID 33195281
3-phenyl-N-pyridin-3-yl-2-(tetrazol-1-yl)propanamide
CID 47016922
N-(2-fluoro-4-hydroxyphenyl)-3-phenyl-2-(tetrazol-1-yl)propanamide
CID 86798495

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-[[[3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]methyl]phenyl]benzamide?
The IUPAC name of 3-fluoro-N-[3-[[[3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]methyl]phenyl]benzamide (CID 55894567) is 3-fluoro-N-[3-[[[3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]methyl]phenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[3-[[[3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]methyl]phenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[3-[[[3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]methyl]phenyl]benzamide is O=C(Nc1cccc(CNC(=O)C(Cc2ccccc2)n2cnnn2)c1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[3-[[[3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]methyl]phenyl]benzamide?
The InChIKey is JTKAHGGQESGCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O2/c25-20-10-5-9-19(14-20)23(32)28-21-11-4-8-18(12-21)15-26-24(33)22(31-16-27-29-30-31)13-17-6-2-1-3-7-17/h1-12,14,16,22H,13,15H2,(H,26,33)(H,28,32).
What are the key properties of 3-fluoro-N-[3-[[[3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]methyl]phenyl]benzamide?
3-fluoro-N-[3-[[[3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]methyl]phenyl]benzamide has a molecular weight of 444.47 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-[[[3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]methyl]phenyl]benzamide is sourced from PubChem (CID 55894567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).