4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid

C25H23ClF3N5O4 — CID 58683594

IUPAC4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(C(F)(F)F)nc(N3C[C@H](O)[C@@H](N4CCN(C(=O)c5ccc(Cl)cc5)CC4)C3)c2c1
InChIInChI=1S/C25H23ClF3N5O4/c26-16-4-1-14(2-5-16)22(36)33-9-7-32(8-10-33)19-12-34(13-20(19)35)21-17-11-15(23(37)38)3-6-18(17)30-24(31-21)25(27,28)29/h1-6,11,19-20,35H,7-10,12-13H2,(H,37,38)/t19-,20-/m0/s1
InChIKeyDYUDRUCLPATQTA-PMACEKPBSA-N
MW549.94 g/mol
LogP3.01
Rot. Bonds4

About 4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid

4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid (PubChem CID 58683594) has the molecular formula C25H23ClF3N5O4 and a molecular weight of 549.94 g/mol. Its IUPAC name is 4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid.

Molecular Properties

Compound Name4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid
PubChem CID58683594
Molecular FormulaC25H23ClF3N5O4
Molecular Weight549.94 g/mol
Exact Mass549.14
IUPAC Name4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(C(F)(F)F)nc(N3C[C@H](O)[C@@H](N4CCN(C(=O)c5ccc(Cl)cc5)CC4)C3)c2c1
InChIInChI=1S/C25H23ClF3N5O4/c26-16-4-1-14(2-5-16)22(36)33-9-7-32(8-10-33)19-12-34(13-20(19)35)21-17-11-15(23(37)38)3-6-18(17)30-24(31-21)25(27,28)29/h1-6,11,19-20,35H,7-10,12-13H2,(H,37,38)/t19-,20-/m0/s1
InChIKeyDYUDRUCLPATQTA-PMACEKPBSA-N
XLogP3.01
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.94
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid?
The IUPAC name of 4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid (CID 58683594) is 4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid.
What is the SMILES notation for 4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid?
The canonical SMILES for 4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid is O=C(O)c1ccc2nc(C(F)(F)F)nc(N3C[C@H](O)[C@@H](N4CCN(C(=O)c5ccc(Cl)cc5)CC4)C3)c2c1.
What is the InChIKey of 4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid?
The InChIKey is DYUDRUCLPATQTA-PMACEKPBSA-N. The full InChI is InChI=1S/C25H23ClF3N5O4/c26-16-4-1-14(2-5-16)22(36)33-9-7-32(8-10-33)19-12-34(13-20(19)35)21-17-11-15(23(37)38)3-6-18(17)30-24(31-21)25(27,28)29/h1-6,11,19-20,35H,7-10,12-13H2,(H,37,38)/t19-,20-/m0/s1.
What are the key properties of 4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid?
4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid has a molecular weight of 549.94 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid is sourced from PubChem (CID 58683594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).