(3S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid

C25H24F7N3O3 — CID 20599029

IUPAC(3S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
SMILESCc1cc(F)ccc1[C@H]1CN(C(=O)O)CCN1C(=O)N1CCCC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H24F7N3O3/c1-14-9-18(26)4-5-19(14)21-13-33(23(37)38)7-8-35(21)22(36)34-6-2-3-20(34)15-10-16(24(27,28)29)12-17(11-15)25(30,31)32/h4-5,9-12,20-21H,2-3,6-8,13H2,1H3,(H,37,38)/t20?,21-/m1/s1
InChIKeyIAJQGSSLDKWLRH-BPGUCPLFSA-N
MW547.47 g/mol
LogP6.47
Rot. Bonds2

About (3S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid

(3S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid (PubChem CID 20599029) has the molecular formula C25H24F7N3O3 and a molecular weight of 547.47 g/mol. Its IUPAC name is (3S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
PubChem CID20599029
Molecular FormulaC25H24F7N3O3
Molecular Weight547.47 g/mol
Exact Mass547.17
IUPAC Name(3S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
SMILESCc1cc(F)ccc1[C@H]1CN(C(=O)O)CCN1C(=O)N1CCCC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H24F7N3O3/c1-14-9-18(26)4-5-19(14)21-13-33(23(37)38)7-8-35(21)22(36)34-6-2-3-20(34)15-10-16(24(27,28)29)12-17(11-15)25(30,31)32/h4-5,9-12,20-21H,2-3,6-8,13H2,1H3,(H,37,38)/t20?,21-/m1/s1
InChIKeyIAJQGSSLDKWLRH-BPGUCPLFSA-N
XLogP6.47
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.47
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid (CID 20599029) is (3S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid is Cc1cc(F)ccc1[C@H]1CN(C(=O)O)CCN1C(=O)N1CCCC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid?
The InChIKey is IAJQGSSLDKWLRH-BPGUCPLFSA-N. The full InChI is InChI=1S/C25H24F7N3O3/c1-14-9-18(26)4-5-19(14)21-13-33(23(37)38)7-8-35(21)22(36)34-6-2-3-20(34)15-10-16(24(27,28)29)12-17(11-15)25(30,31)32/h4-5,9-12,20-21H,2-3,6-8,13H2,1H3,(H,37,38)/t20?,21-/m1/s1.
What are the key properties of (3S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid?
(3S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid has a molecular weight of 547.47 g/mol, XLogP of 6.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 20599029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).