(4-chlorophenyl)-[4-[(3S,4S)-1-[6-ethoxy-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone

C26H27ClF3N5O3 — CID 58451125

IUPAC(4-chlorophenyl)-[4-[(3S,4S)-1-[6-ethoxy-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone
SMILESCCOc1ccc2nc(C(F)(F)F)nc(N3C[C@H](O)[C@@H](N4CCN(C(=O)c5ccc(Cl)cc5)CC4)C3)c2c1
InChIInChI=1S/C26H27ClF3N5O3/c1-2-38-18-7-8-20-19(13-18)23(32-25(31-20)26(28,29)30)35-14-21(22(36)15-35)33-9-11-34(12-10-33)24(37)16-3-5-17(27)6-4-16/h3-8,13,21-22,36H,2,9-12,14-15H2,1H3/t21-,22-/m0/s1
InChIKeyGIDKIPFCQSRHQV-VXKWHMMOSA-N
MW549.98 g/mol
LogP3.71
Rot. Bonds5

About (4-chlorophenyl)-[4-[(3S,4S)-1-[6-ethoxy-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone

(4-chlorophenyl)-[4-[(3S,4S)-1-[6-ethoxy-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone (PubChem CID 58451125) has the molecular formula C26H27ClF3N5O3 and a molecular weight of 549.98 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[(3S,4S)-1-[6-ethoxy-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[(3S,4S)-1-[6-ethoxy-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone
PubChem CID58451125
Molecular FormulaC26H27ClF3N5O3
Molecular Weight549.98 g/mol
Exact Mass549.18
IUPAC Name(4-chlorophenyl)-[4-[(3S,4S)-1-[6-ethoxy-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone
SMILESCCOc1ccc2nc(C(F)(F)F)nc(N3C[C@H](O)[C@@H](N4CCN(C(=O)c5ccc(Cl)cc5)CC4)C3)c2c1
InChIInChI=1S/C26H27ClF3N5O3/c1-2-38-18-7-8-20-19(13-18)23(32-25(31-20)26(28,29)30)35-14-21(22(36)15-35)33-9-11-34(12-10-33)24(37)16-3-5-17(27)6-4-16/h3-8,13,21-22,36H,2,9-12,14-15H2,1H3/t21-,22-/m0/s1
InChIKeyGIDKIPFCQSRHQV-VXKWHMMOSA-N
XLogP3.71
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.98
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[(3S,4S)-1-[6-ethoxy-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[(3S,4S)-1-[6-ethoxy-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone (CID 58451125) is (4-chlorophenyl)-[4-[(3S,4S)-1-[6-ethoxy-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[(3S,4S)-1-[6-ethoxy-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[(3S,4S)-1-[6-ethoxy-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone is CCOc1ccc2nc(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-chlorophenyl)-[4-[(3S,4S)-1-[6-ethoxy-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone?
The InChIKey is GIDKIPFCQSRHQV-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H27ClF3N5O3/c1-2-38-18-7-8-20-19(13-18)23(32-25(31-20)26(28,29)30)35-14-21(22(36)15-35)33-9-11-34(12-10-33)24(37)16-3-5-17(27)6-4-16/h3-8,13,21-22,36H,2,9-12,14-15H2,1H3/t21-,22-/m0/s1.
What are the key properties of (4-chlorophenyl)-[4-[(3S,4S)-1-[6-ethoxy-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone?
(4-chlorophenyl)-[4-[(3S,4S)-1-[6-ethoxy-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone has a molecular weight of 549.98 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[(3S,4S)-1-[6-ethoxy-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 58451125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).