(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide

C26H30FN5O2 — CID 165140177

IUPAC(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CCn2cncn2)c2ccccc2)cc1
InChIInChI=1S/C26H30FN5O2/c1-18(2)19-8-10-21(11-9-19)25(20-6-4-3-5-7-20)30-26(34)23-14-22(27)15-32(23)24(33)12-13-31-17-28-16-29-31/h3-11,16-18,22-23,25H,12-15H2,1-2H3,(H,30,34)/t22-,23+,25+/m1/s1
InChIKeyBLCGUDLTZVCQMA-CUYJMHBOSA-N
MW463.56 g/mol
LogP3.64
Rot. Bonds8

About (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 165140177) has the molecular formula C26H30FN5O2 and a molecular weight of 463.56 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
PubChem CID165140177
Molecular FormulaC26H30FN5O2
Molecular Weight463.56 g/mol
Exact Mass463.24
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CCn2cncn2)c2ccccc2)cc1
InChIInChI=1S/C26H30FN5O2/c1-18(2)19-8-10-21(11-9-19)25(20-6-4-3-5-7-20)30-26(34)23-14-22(27)15-32(23)24(33)12-13-31-17-28-16-29-31/h3-11,16-18,22-23,25H,12-15H2,1-2H3,(H,30,34)/t22-,23+,25+/m1/s1
InChIKeyBLCGUDLTZVCQMA-CUYJMHBOSA-N
XLogP3.64
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-isobutylbenzyl)-3-piperidinyl]-3-(1H-tetrazol-1-yl)propanamide
CID 24819184
(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-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139651
(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-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139877
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 165140448
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)tetrazol-1-yl]acetyl]pyrrolidine-2-carboxamide
CID 165140466

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (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) is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CCn2cncn2)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is BLCGUDLTZVCQMA-CUYJMHBOSA-N. The full InChI is InChI=1S/C26H30FN5O2/c1-18(2)19-8-10-21(11-9-19)25(20-6-4-3-5-7-20)30-26(34)23-14-22(27)15-32(23)24(33)12-13-31-17-28-16-29-31/h3-11,16-18,22-23,25H,12-15H2,1-2H3,(H,30,34)/t22-,23+,25+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 463.56 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).