(2S,5S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-5-methyl-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide

C26H30FN5O2 — CID 165139934

IUPAC(2S,5S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-5-methyl-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2CC[C@H](C)N2C(=O)Cc2cn[nH]n2)c2ccccc2)cc1F
InChIInChI=1S/C26H30FN5O2/c1-16(2)21-11-10-19(13-22(21)27)25(18-7-5-4-6-8-18)29-26(34)23-12-9-17(3)32(23)24(33)14-20-15-28-31-30-20/h4-8,10-11,13,15-17,23,25H,9,12,14H2,1-3H3,(H,29,34)(H,28,30,31)/t17-,23-,25-/m0/s1
InChIKeyQXNNHNVAMPJGLV-XPEQFSOGSA-N
MW463.56 g/mol
LogP3.89
Rot. Bonds7

About (2S,5S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-5-methyl-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide

(2S,5S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-5-methyl-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165139934) has the molecular formula C26H30FN5O2 and a molecular weight of 463.56 g/mol. Its IUPAC name is (2S,5S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-5-methyl-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-5-methyl-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165139934
Molecular FormulaC26H30FN5O2
Molecular Weight463.56 g/mol
Exact Mass463.24
IUPAC Name(2S,5S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-5-methyl-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2CC[C@H](C)N2C(=O)Cc2cn[nH]n2)c2ccccc2)cc1F
InChIInChI=1S/C26H30FN5O2/c1-16(2)21-11-10-19(13-22(21)27)25(18-7-5-4-6-8-18)29-26(34)23-12-9-17(3)32(23)24(33)14-20-15-28-31-30-20/h4-8,10-11,13,15-17,23,25H,9,12,14H2,1-3H3,(H,29,34)(H,28,30,31)/t17-,23-,25-/m0/s1
InChIKeyQXNNHNVAMPJGLV-XPEQFSOGSA-N
XLogP3.89
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-5-methyl-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,5S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-5-methyl-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide (CID 165139934) is (2S,5S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-5-methyl-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,5S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-5-methyl-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,5S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-5-methyl-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2CC[C@H](C)N2C(=O)Cc2cn[nH]n2)c2ccccc2)cc1F.
What is the InChIKey of (2S,5S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-5-methyl-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is QXNNHNVAMPJGLV-XPEQFSOGSA-N. The full InChI is InChI=1S/C26H30FN5O2/c1-16(2)21-11-10-19(13-22(21)27)25(18-7-5-4-6-8-18)29-26(34)23-12-9-17(3)32(23)24(33)14-20-15-28-31-30-20/h4-8,10-11,13,15-17,23,25H,9,12,14H2,1-3H3,(H,29,34)(H,28,30,31)/t17-,23-,25-/m0/s1.
What are the key properties of (2S,5S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-5-methyl-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,5S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-5-methyl-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 463.56 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-5-methyl-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).