N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclopropylethyl]-8-methoxy-3-(trifluoromethyl)quinoline-6-carboxamide

C31H28ClF4N3O3 — CID 156896158

IUPACN-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclopropylethyl]-8-methoxy-3-(trifluoromethyl)quinoline-6-carboxamide
SMILESCOc1cc(C(=O)NCC(c2cc(C(C)(C)O)c(Cl)c(-c3ccc(F)cc3)n2)C2CC2)cc2cc(C(F)(F)F)cnc12
InChIInChI=1S/C31H28ClF4N3O3/c1-30(2,41)23-13-24(39-28(26(23)32)17-6-8-21(33)9-7-17)22(16-4-5-16)15-38-29(40)19-10-18-11-20(31(34,35)36)14-37-27(18)25(12-19)42-3/h6-14,16,22,41H,4-5,15H2,1-3H3,(H,38,40)
InChIKeyZQLXNEMHTVLAME-UHFFFAOYSA-N
MW602.03 g/mol
LogP7.27
Rot. Bonds8

About N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclopropylethyl]-8-methoxy-3-(trifluoromethyl)quinoline-6-carboxamide

N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclopropylethyl]-8-methoxy-3-(trifluoromethyl)quinoline-6-carboxamide (PubChem CID 156896158) has the molecular formula C31H28ClF4N3O3 and a molecular weight of 602.03 g/mol. Its IUPAC name is N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclopropylethyl]-8-methoxy-3-(trifluoromethyl)quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclopropylethyl]-8-methoxy-3-(trifluoromethyl)quinoline-6-carboxamide
PubChem CID156896158
Molecular FormulaC31H28ClF4N3O3
Molecular Weight602.03 g/mol
Exact Mass601.18
IUPAC NameN-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclopropylethyl]-8-methoxy-3-(trifluoromethyl)quinoline-6-carboxamide
SMILESCOc1cc(C(=O)NCC(c2cc(C(C)(C)O)c(Cl)c(-c3ccc(F)cc3)n2)C2CC2)cc2cc(C(F)(F)F)cnc12
InChIInChI=1S/C31H28ClF4N3O3/c1-30(2,41)23-13-24(39-28(26(23)32)17-6-8-21(33)9-7-17)22(16-4-5-16)15-38-29(40)19-10-18-11-20(31(34,35)36)14-37-27(18)25(12-19)42-3/h6-14,16,22,41H,4-5,15H2,1-3H3,(H,38,40)
InChIKeyZQLXNEMHTVLAME-UHFFFAOYSA-N
XLogP7.27
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.03
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclopropylethyl]-8-methoxy-3-(trifluoromethyl)quinoline-6-carboxamide?
The IUPAC name of N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclopropylethyl]-8-methoxy-3-(trifluoromethyl)quinoline-6-carboxamide (CID 156896158) is N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclopropylethyl]-8-methoxy-3-(trifluoromethyl)quinoline-6-carboxamide.
What is the SMILES notation for N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclopropylethyl]-8-methoxy-3-(trifluoromethyl)quinoline-6-carboxamide?
The canonical SMILES for N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclopropylethyl]-8-methoxy-3-(trifluoromethyl)quinoline-6-carboxamide is COc1cc(C(=O)NCC(c2cc(C(C)(C)O)c(Cl)c(-c3ccc(F)cc3)n2)C2CC2)cc2cc(C(F)(F)F)cnc12.
What is the InChIKey of N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclopropylethyl]-8-methoxy-3-(trifluoromethyl)quinoline-6-carboxamide?
The InChIKey is ZQLXNEMHTVLAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF4N3O3/c1-30(2,41)23-13-24(39-28(26(23)32)17-6-8-21(33)9-7-17)22(16-4-5-16)15-38-29(40)19-10-18-11-20(31(34,35)36)14-37-27(18)25(12-19)42-3/h6-14,16,22,41H,4-5,15H2,1-3H3,(H,38,40).
What are the key properties of N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclopropylethyl]-8-methoxy-3-(trifluoromethyl)quinoline-6-carboxamide?
N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclopropylethyl]-8-methoxy-3-(trifluoromethyl)quinoline-6-carboxamide has a molecular weight of 602.03 g/mol, XLogP of 7.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclopropylethyl]-8-methoxy-3-(trifluoromethyl)quinoline-6-carboxamide is sourced from PubChem (CID 156896158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).