(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide

C24H27FN6O2 — CID 165139651

IUPAC(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cnnn2)c2ccccc2)cc1
InChIInChI=1S/C24H27FN6O2/c1-16(2)17-8-10-19(11-9-17)23(18-6-4-3-5-7-18)27-24(33)21-12-20(25)13-31(21)22(32)14-30-15-26-28-29-30/h3-11,15-16,20-21,23H,12-14H2,1-2H3,(H,27,33)/t20-,21+,23+/m1/s1
InChIKeyATPAPPLCLWGQOU-GIWBLDEGSA-N
MW450.52 g/mol
LogP2.64
Rot. Bonds7

About (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165139651) has the molecular formula C24H27FN6O2 and a molecular weight of 450.52 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165139651
Molecular FormulaC24H27FN6O2
Molecular Weight450.52 g/mol
Exact Mass450.22
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cnnn2)c2ccccc2)cc1
InChIInChI=1S/C24H27FN6O2/c1-16(2)17-8-10-19(11-9-17)23(18-6-4-3-5-7-18)27-24(33)21-12-20(25)13-31(21)22(32)14-30-15-26-28-29-30/h3-11,15-16,20-21,23H,12-14H2,1-2H3,(H,27,33)/t20-,21+,23+/m1/s1
InChIKeyATPAPPLCLWGQOU-GIWBLDEGSA-N
XLogP2.64
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-{4-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]phenyl}butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895840
N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-(tetrazol-1-yl)acetamide
CID 24794018
N-[1-(4-isobutylbenzyl)-3-piperidinyl]-3-(1H-tetrazol-1-yl)propanamide
CID 24819184
(2S,3R)-2-amino-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one;2,2,2-trifluoroacetic acid
CID 49797001
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(tetrazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
CID 165138310
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(1,2,4-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138496
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139063
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1H-1,2,4-triazol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139393
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(tetrazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
CID 165139495
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
CID 165139614
(2S,4R)-4-fluoro-1-[2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139788
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
CID 165140177

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide (CID 165139651) is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cnnn2)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is ATPAPPLCLWGQOU-GIWBLDEGSA-N. The full InChI is InChI=1S/C24H27FN6O2/c1-16(2)17-8-10-19(11-9-17)23(18-6-4-3-5-7-18)27-24(33)21-12-20(25)13-31(21)22(32)14-30-15-26-28-29-30/h3-11,15-16,20-21,23H,12-14H2,1-2H3,(H,27,33)/t20-,21+,23+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).