ethane;4-[fluoromethyl(hydroxy)amino]-2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[1-[3-methoxy-5-methyl-4-(pentan-2-ylideneamino)phenyl]prop-1-enylamino]propan-2-yl]pyridin-3-ol

C33H41F5N4O3 — CID 165395621

IUPACethane;4-[fluoromethyl(hydroxy)amino]-2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[1-[3-methoxy-5-methyl-4-(pentan-2-ylideneamino)phenyl]prop-1-enylamino]propan-2-yl]pyridin-3-ol
SMILESCC.CC=C(NCC(c1cc(N(O)CF)c(O)c(-c2ccc(F)cc2)n1)C(F)(F)F)c1cc(C)c(/N=C(\C)CCC)c(OC)c1
InChIInChI=1S/C31H35F5N4O3.C2H6/c1-6-8-19(4)38-28-18(3)13-21(14-27(28)43-5)24(7-2)37-16-23(31(34,35)36)25-15-26(40(42)17-32)30(41)29(39-25)20-9-11-22(33)12-10-20;1-2/h7,9-15,23,37,41-42H,6,8,16-17H2,1-5H3;1-2H3/b24-7?,38-19+;
InChIKeyURKAIYBVGPUKBD-DYMXJRPOSA-N
MW636.71 g/mol
LogP9.25
Rot. Bonds12

About ethane;4-[fluoromethyl(hydroxy)amino]-2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[1-[3-methoxy-5-methyl-4-(pentan-2-ylideneamino)phenyl]prop-1-enylamino]propan-2-yl]pyridin-3-ol

ethane;4-[fluoromethyl(hydroxy)amino]-2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[1-[3-methoxy-5-methyl-4-(pentan-2-ylideneamino)phenyl]prop-1-enylamino]propan-2-yl]pyridin-3-ol (PubChem CID 165395621) has the molecular formula C33H41F5N4O3 and a molecular weight of 636.71 g/mol. Its IUPAC name is ethane;4-[fluoromethyl(hydroxy)amino]-2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[1-[3-methoxy-5-methyl-4-(pentan-2-ylideneamino)phenyl]prop-1-enylamino]propan-2-yl]pyridin-3-ol.

Molecular Properties

Compound Nameethane;4-[fluoromethyl(hydroxy)amino]-2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[1-[3-methoxy-5-methyl-4-(pentan-2-ylideneamino)phenyl]prop-1-enylamino]propan-2-yl]pyridin-3-ol
PubChem CID165395621
Molecular FormulaC33H41F5N4O3
Molecular Weight636.71 g/mol
Exact Mass636.31
IUPAC Nameethane;4-[fluoromethyl(hydroxy)amino]-2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[1-[3-methoxy-5-methyl-4-(pentan-2-ylideneamino)phenyl]prop-1-enylamino]propan-2-yl]pyridin-3-ol
SMILESCC.CC=C(NCC(c1cc(N(O)CF)c(O)c(-c2ccc(F)cc2)n1)C(F)(F)F)c1cc(C)c(/N=C(\C)CCC)c(OC)c1
InChIInChI=1S/C31H35F5N4O3.C2H6/c1-6-8-19(4)38-28-18(3)13-21(14-27(28)43-5)24(7-2)37-16-23(31(34,35)36)25-15-26(40(42)17-32)30(41)29(39-25)20-9-11-22(33)12-10-20;1-2/h7,9-15,23,37,41-42H,6,8,16-17H2,1-5H3;1-2H3/b24-7?,38-19+;
InChIKeyURKAIYBVGPUKBD-DYMXJRPOSA-N
XLogP9.25
TPSA90.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.71
LogP ≤ 59.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-1-[[2-methyl-8-(trifluoromethoxy)quinolin-4-yl]amino]butan-2-ol
CID 71830072
N-[(2,6-difluorophenyl)methyl]-8-methoxy-2-methylquinolin-4-amine
CID 19900502
N-[(2-fluorophenyl)methyl]-8-methoxy-2-methylquinolin-4-amine
CID 19900506
(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(3-methoxy-1-oxido-6-propan-2-ylpyridin-1-ium-2-yl)-5,5-dimethylcyclohexen-1-yl]methylamino]propan-1-ol
CID 89096833
(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(3-methoxy-1-oxido-6-propan-2-ylpyridin-1-ium-2-yl)-5,5-dimethylcyclohexen-1-yl]methylamino]propan-1-ol
CID 89953002
1-[3,5-Bis(trifluoromethyl)phenyl]-2-[[2-(3-methoxy-1-oxido-6-propan-2-ylpyridin-1-ium-2-yl)-5,5-dimethylcyclohexen-1-yl]methylamino]propan-1-ol
CID 123348145
N-butyl-6-(4-fluorocyclohexa-2,4-dien-1-yl)-8-methoxy-2-(2,3,4,5-tetrahydropyridin-3-yl)quinolin-4-amine
CID 123551125
2-(1,2-Dihydropyridin-3-yl)-6-(2-fluorophenyl)-8-methoxyquinolin-4-amine
CID 123784197
N-[2-[6-(4-fluorophenyl)-4-methyl-5-(3,3,3-trifluoropropyl)-2-pyridinyl]pentyl]formamide;4-methyl-2-(methyliminomethyl)-6-(trifluoromethoxy)aniline
CID 156809885
2-[(Z)-2-aminoprop-1-enyl]-6-methoxy-4-methylaniline;2,2-difluoro-3-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]azetidine-1-carbaldehyde
CID 156896096
(2S)-2-[5-(cyclopropylmethoxy)-4-ethyl-6-(4-fluorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-(8-methoxy-3-methyl-1,2-dihydroquinolin-6-yl)propan-2-ol;formamide;O-methylhydroxylamine
CID 164911209
4-[1-[2-[7-(2-Ethyl-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethylamino]prop-1-enyl]-2-methoxy-6-(propyliminomethyl)aniline
CID 169233908

Frequently Asked Questions

What is the IUPAC name of ethane;4-[fluoromethyl(hydroxy)amino]-2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[1-[3-methoxy-5-methyl-4-(pentan-2-ylideneamino)phenyl]prop-1-enylamino]propan-2-yl]pyridin-3-ol?
The IUPAC name of ethane;4-[fluoromethyl(hydroxy)amino]-2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[1-[3-methoxy-5-methyl-4-(pentan-2-ylideneamino)phenyl]prop-1-enylamino]propan-2-yl]pyridin-3-ol (CID 165395621) is ethane;4-[fluoromethyl(hydroxy)amino]-2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[1-[3-methoxy-5-methyl-4-(pentan-2-ylideneamino)phenyl]prop-1-enylamino]propan-2-yl]pyridin-3-ol.
What is the SMILES notation for ethane;4-[fluoromethyl(hydroxy)amino]-2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[1-[3-methoxy-5-methyl-4-(pentan-2-ylideneamino)phenyl]prop-1-enylamino]propan-2-yl]pyridin-3-ol?
The canonical SMILES for ethane;4-[fluoromethyl(hydroxy)amino]-2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[1-[3-methoxy-5-methyl-4-(pentan-2-ylideneamino)phenyl]prop-1-enylamino]propan-2-yl]pyridin-3-ol is CC.CC=C(NCC(c1cc(N(O)CF)c(O)c(-c2ccc(F)cc2)n1)C(F)(F)F)c1cc(C)c(/N=C(\C)CCC)c(OC)c1.
What is the InChIKey of ethane;4-[fluoromethyl(hydroxy)amino]-2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[1-[3-methoxy-5-methyl-4-(pentan-2-ylideneamino)phenyl]prop-1-enylamino]propan-2-yl]pyridin-3-ol?
The InChIKey is URKAIYBVGPUKBD-DYMXJRPOSA-N. The full InChI is InChI=1S/C31H35F5N4O3.C2H6/c1-6-8-19(4)38-28-18(3)13-21(14-27(28)43-5)24(7-2)37-16-23(31(34,35)36)25-15-26(40(42)17-32)30(41)29(39-25)20-9-11-22(33)12-10-20;1-2/h7,9-15,23,37,41-42H,6,8,16-17H2,1-5H3;1-2H3/b24-7?,38-19+;.
What are the key properties of ethane;4-[fluoromethyl(hydroxy)amino]-2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[1-[3-methoxy-5-methyl-4-(pentan-2-ylideneamino)phenyl]prop-1-enylamino]propan-2-yl]pyridin-3-ol?
ethane;4-[fluoromethyl(hydroxy)amino]-2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[1-[3-methoxy-5-methyl-4-(pentan-2-ylideneamino)phenyl]prop-1-enylamino]propan-2-yl]pyridin-3-ol has a molecular weight of 636.71 g/mol, XLogP of 9.25, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[fluoromethyl(hydroxy)amino]-2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[1-[3-methoxy-5-methyl-4-(pentan-2-ylideneamino)phenyl]prop-1-enylamino]propan-2-yl]pyridin-3-ol is sourced from PubChem (CID 165395621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).