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

C25H28F2N6O2 — CID 165139495

IUPAC(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(tetrazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)C(C)n2cnnn2)c2ccccc2)cc1F
InChIInChI=1S/C25H28F2N6O2/c1-15(2)20-10-9-18(11-21(20)27)23(17-7-5-4-6-8-17)29-24(34)22-12-19(26)13-32(22)25(35)16(3)33-14-28-30-31-33/h4-11,14-16,19,22-23H,12-13H2,1-3H3,(H,29,34)/t16?,19-,22+,23+/m1/s1
InChIKeyPIBRYCOTHDGQDP-YKTIAARLSA-N
MW482.54 g/mol
LogP3.34
Rot. Bonds7

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

(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(tetrazol-1-yl)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 165139495) has the molecular formula C25H28F2N6O2 and a molecular weight of 482.54 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(tetrazol-1-yl)propanoyl]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)propanoyl]pyrrolidine-2-carboxamide
PubChem CID165139495
Molecular FormulaC25H28F2N6O2
Molecular Weight482.54 g/mol
Exact Mass482.22
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(tetrazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)C(C)n2cnnn2)c2ccccc2)cc1F
InChIInChI=1S/C25H28F2N6O2/c1-15(2)20-10-9-18(11-21(20)27)23(17-7-5-4-6-8-17)29-24(34)22-12-19(26)13-32(22)25(35)16(3)33-14-28-30-31-33/h4-11,14-16,19,22-23H,12-13H2,1-3H3,(H,29,34)/t16?,19-,22+,23+/m1/s1
InChIKeyPIBRYCOTHDGQDP-YKTIAARLSA-N
XLogP3.34
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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)propanoyl]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)propanoyl]pyrrolidine-2-carboxamide (CID 165139495) is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(tetrazol-1-yl)propanoyl]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)propanoyl]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)propanoyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)C(C)n2cnnn2)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)propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is PIBRYCOTHDGQDP-YKTIAARLSA-N. The full InChI is InChI=1S/C25H28F2N6O2/c1-15(2)20-10-9-18(11-21(20)27)23(17-7-5-4-6-8-17)29-24(34)22-12-19(26)13-32(22)25(35)16(3)33-14-28-30-31-33/h4-11,14-16,19,22-23H,12-13H2,1-3H3,(H,29,34)/t16?,19-,22+,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)propanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(tetrazol-1-yl)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 482.54 g/mol, XLogP of 3.34, 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)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).