(4S)-N-[4-ethyl-7-fluoro-8-(2,3,5-trifluorophenyl)quinolin-3-yl]-3,4-dihydro-2H-chromene-4-carboxamide

C27H20F4N2O2 — CID 156881964

IUPAC(4S)-N-[4-ethyl-7-fluoro-8-(2,3,5-trifluorophenyl)quinolin-3-yl]-3,4-dihydro-2H-chromene-4-carboxamide
SMILESCCc1c(NC(=O)[C@H]2CCOc3ccccc32)cnc2c(-c3cc(F)cc(F)c3F)c(F)ccc12
InChIInChI=1S/C27H20F4N2O2/c1-2-15-17-7-8-20(29)24(19-11-14(28)12-21(30)25(19)31)26(17)32-13-22(15)33-27(34)18-9-10-35-23-6-4-3-5-16(18)23/h3-8,11-13,18H,2,9-10H2,1H3,(H,33,34)/t18-/m0/s1
InChIKeyIAESBMCJNHGFJG-SFHVURJKSA-N
MW480.46 g/mol
LogP6.53
Rot. Bonds4

About (4S)-N-[4-ethyl-7-fluoro-8-(2,3,5-trifluorophenyl)quinolin-3-yl]-3,4-dihydro-2H-chromene-4-carboxamide

(4S)-N-[4-ethyl-7-fluoro-8-(2,3,5-trifluorophenyl)quinolin-3-yl]-3,4-dihydro-2H-chromene-4-carboxamide (PubChem CID 156881964) has the molecular formula C27H20F4N2O2 and a molecular weight of 480.46 g/mol. Its IUPAC name is (4S)-N-[4-ethyl-7-fluoro-8-(2,3,5-trifluorophenyl)quinolin-3-yl]-3,4-dihydro-2H-chromene-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[4-ethyl-7-fluoro-8-(2,3,5-trifluorophenyl)quinolin-3-yl]-3,4-dihydro-2H-chromene-4-carboxamide
PubChem CID156881964
Molecular FormulaC27H20F4N2O2
Molecular Weight480.46 g/mol
Exact Mass480.15
IUPAC Name(4S)-N-[4-ethyl-7-fluoro-8-(2,3,5-trifluorophenyl)quinolin-3-yl]-3,4-dihydro-2H-chromene-4-carboxamide
SMILESCCc1c(NC(=O)[C@H]2CCOc3ccccc32)cnc2c(-c3cc(F)cc(F)c3F)c(F)ccc12
InChIInChI=1S/C27H20F4N2O2/c1-2-15-17-7-8-20(29)24(19-11-14(28)12-21(30)25(19)31)26(17)32-13-22(15)33-27(34)18-9-10-35-23-6-4-3-5-16(18)23/h3-8,11-13,18H,2,9-10H2,1H3,(H,33,34)/t18-/m0/s1
InChIKeyIAESBMCJNHGFJG-SFHVURJKSA-N
XLogP6.53
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.46
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(oxan-4-yl)-8-(2,3,5-trifluorophenyl)quinolin-3-yl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 156882037
N-(3,4-dihydro-2H-chromen-4-yl)-7-fluoro-4-(3-fluorocyclobutyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide
CID 167506426
N-(3,4-dihydro-2H-chromen-4-yl)-4-(methoxymethyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide
CID 134511483
N-(4-fluoro-2-iodophenyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 79760288
4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide
CID 134502143
N-(2,3-dihydro-1,4-benzoxazin-4-yl)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide
CID 175737841
N-phthalazin-5-yl-3,4-dihydro-2H-chromene-4-carboxamide
CID 155944873
N-(6-bromo-2-methyl-3-pyridinyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 103909491
N-(3,3-dimethyl-2-oxobutyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 64992086
4-(3,4-difluoropyrrolidin-1-yl)-N-(2,3-dihydro-1,4-benzoxazin-4-yl)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide
CID 169227473
N-(4-methyl-1H-pyrazol-5-yl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 112691321
4-(diethylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-methoxy-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide
CID 168863137

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[4-ethyl-7-fluoro-8-(2,3,5-trifluorophenyl)quinolin-3-yl]-3,4-dihydro-2H-chromene-4-carboxamide?
The IUPAC name of (4S)-N-[4-ethyl-7-fluoro-8-(2,3,5-trifluorophenyl)quinolin-3-yl]-3,4-dihydro-2H-chromene-4-carboxamide (CID 156881964) is (4S)-N-[4-ethyl-7-fluoro-8-(2,3,5-trifluorophenyl)quinolin-3-yl]-3,4-dihydro-2H-chromene-4-carboxamide.
What is the SMILES notation for (4S)-N-[4-ethyl-7-fluoro-8-(2,3,5-trifluorophenyl)quinolin-3-yl]-3,4-dihydro-2H-chromene-4-carboxamide?
The canonical SMILES for (4S)-N-[4-ethyl-7-fluoro-8-(2,3,5-trifluorophenyl)quinolin-3-yl]-3,4-dihydro-2H-chromene-4-carboxamide is CCc1c(NC(=O)[C@H]2CCOc3ccccc32)cnc2c(-c3cc(F)cc(F)c3F)c(F)ccc12.
What is the InChIKey of (4S)-N-[4-ethyl-7-fluoro-8-(2,3,5-trifluorophenyl)quinolin-3-yl]-3,4-dihydro-2H-chromene-4-carboxamide?
The InChIKey is IAESBMCJNHGFJG-SFHVURJKSA-N. The full InChI is InChI=1S/C27H20F4N2O2/c1-2-15-17-7-8-20(29)24(19-11-14(28)12-21(30)25(19)31)26(17)32-13-22(15)33-27(34)18-9-10-35-23-6-4-3-5-16(18)23/h3-8,11-13,18H,2,9-10H2,1H3,(H,33,34)/t18-/m0/s1.
What are the key properties of (4S)-N-[4-ethyl-7-fluoro-8-(2,3,5-trifluorophenyl)quinolin-3-yl]-3,4-dihydro-2H-chromene-4-carboxamide?
(4S)-N-[4-ethyl-7-fluoro-8-(2,3,5-trifluorophenyl)quinolin-3-yl]-3,4-dihydro-2H-chromene-4-carboxamide has a molecular weight of 480.46 g/mol, XLogP of 6.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[4-ethyl-7-fluoro-8-(2,3,5-trifluorophenyl)quinolin-3-yl]-3,4-dihydro-2H-chromene-4-carboxamide is sourced from PubChem (CID 156881964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).