(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide

C24H26F2N6O2 — CID 165140448

IUPAC(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-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)cc1F
InChIInChI=1S/C24H26F2N6O2/c1-15(2)19-9-8-17(10-20(19)26)23(16-6-4-3-5-7-16)28-24(34)21-11-18(25)12-32(21)22(33)13-31-14-27-29-30-31/h3-10,14-15,18,21,23H,11-13H2,1-2H3,(H,28,34)/t18-,21+,23+/m1/s1
InChIKeyZXDPCSQRMSZOQC-JZWVFAODSA-N
MW468.51 g/mol
LogP2.78
Rot. Bonds7

About (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165140448) has the molecular formula C24H26F2N6O2 and a molecular weight of 468.51 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165140448
Molecular FormulaC24H26F2N6O2
Molecular Weight468.51 g/mol
Exact Mass468.21
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-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)cc1F
InChIInChI=1S/C24H26F2N6O2/c1-15(2)19-9-8-17(10-20(19)26)23(16-6-4-3-5-7-16)28-24(34)21-11-18(25)12-32(21)22(33)13-31-14-27-29-30-31/h3-10,14-15,18,21,23H,11-13H2,1-2H3,(H,28,34)/t18-,21+,23+/m1/s1
InChIKeyZXDPCSQRMSZOQC-JZWVFAODSA-N
XLogP2.78
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(5-methyltetrazol-2-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139112
(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)-1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 165139707

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide (CID 165140448) is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-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)cc1F.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is ZXDPCSQRMSZOQC-JZWVFAODSA-N. The full InChI is InChI=1S/C24H26F2N6O2/c1-15(2)19-9-8-17(10-20(19)26)23(16-6-4-3-5-7-16)28-24(34)21-11-18(25)12-32(21)22(33)13-31-14-27-29-30-31/h3-10,14-15,18,21,23H,11-13H2,1-2H3,(H,28,34)/t18-,21+,23+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 468.51 g/mol, XLogP of 2.78, 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)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).