3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine;ethane;ethanethiol;3-[[(3Z)-5-oxo-2-(trifluoromethyl)octa-1,3-dien-4-yl]amino]benzonitrile

C38H48F4N4OS — CID 144916453

IUPAC3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine;ethane;ethanethiol;3-[[(3Z)-5-oxo-2-(trifluoromethyl)octa-1,3-dien-4-yl]amino]benzonitrile
SMILESC=C(/C=C(\Nc1cccc(C#N)c1)C(=O)CCC)C(F)(F)F.CC.CCS.Cc1cc(C(N)(CCC2CC2)c2cccnc2)ccc1F
InChIInChI=1S/C18H21FN2.C16H15F3N2O.C2H6S.C2H6/c1-13-11-15(6-7-17(13)19)18(20,9-8-14-4-5-14)16-3-2-10-21-12-16;1-3-5-15(22)14(8-11(2)16(17,18)19)21-13-7-4-6-12(9-13)10-20;1-2-3;1-2/h2-3,6-7,10-12,14H,4-5,8-9,20H2,1H3;4,6-9,21H,2-3,5H2,1H3;3H,2H2,1H3;1-2H3/b;14-8-;;
InChIKeyNIQQCLXQUUBSJK-YLNAWEIWSA-N
MW684.89 g/mol
LogP10.23
Rot. Bonds11

About 3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine;ethane;ethanethiol;3-[[(3Z)-5-oxo-2-(trifluoromethyl)octa-1,3-dien-4-yl]amino]benzonitrile

3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine;ethane;ethanethiol;3-[[(3Z)-5-oxo-2-(trifluoromethyl)octa-1,3-dien-4-yl]amino]benzonitrile (PubChem CID 144916453) has the molecular formula C38H48F4N4OS and a molecular weight of 684.89 g/mol. Its IUPAC name is 3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine;ethane;ethanethiol;3-[[(3Z)-5-oxo-2-(trifluoromethyl)octa-1,3-dien-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine;ethane;ethanethiol;3-[[(3Z)-5-oxo-2-(trifluoromethyl)octa-1,3-dien-4-yl]amino]benzonitrile
PubChem CID144916453
Molecular FormulaC38H48F4N4OS
Molecular Weight684.89 g/mol
Exact Mass684.35
IUPAC Name3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine;ethane;ethanethiol;3-[[(3Z)-5-oxo-2-(trifluoromethyl)octa-1,3-dien-4-yl]amino]benzonitrile
SMILESC=C(/C=C(\Nc1cccc(C#N)c1)C(=O)CCC)C(F)(F)F.CC.CCS.Cc1cc(C(N)(CCC2CC2)c2cccnc2)ccc1F
InChIInChI=1S/C18H21FN2.C16H15F3N2O.C2H6S.C2H6/c1-13-11-15(6-7-17(13)19)18(20,9-8-14-4-5-14)16-3-2-10-21-12-16;1-3-5-15(22)14(8-11(2)16(17,18)19)21-13-7-4-6-12(9-13)10-20;1-2-3;1-2/h2-3,6-7,10-12,14H,4-5,8-9,20H2,1H3;4,6-9,21H,2-3,5H2,1H3;3H,2H2,1H3;1-2H3/b;14-8-;;
InChIKeyNIQQCLXQUUBSJK-YLNAWEIWSA-N
XLogP10.23
TPSA91.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.89
LogP ≤ 510.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(5Z,7Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine
CID 144916387
(2Z)-N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-ethanimidoylanilino)-4-(trifluoromethyl)penta-2,4-dienamide
CID 144916320
(5Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)octa-5,7-dien-4-one;(4E)-1-cyclopropyl-3-(4-fluoro-3-methylphenyl)-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-amine
CID 144916323
N-(cyclopropylmethyl)-1-(4-fluoro-3-methylphenyl)-1-(3-methoxyphenyl)methanamine;ethane;3-[[(2Z)-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]benzonitrile
CID 144917257
(2Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienoic acid
CID 144916604
(2Z)-N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienamide;ethane;2-methyliminoethanol
CID 144917047
tert-butyl N-[[3-[[(2Z)-1-[3-[1-amino-1-[4-(aziridin-2-yl)phenyl]-3-cyclopropylpropyl]anilino]-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]methyl]carbamate;2-methylpropane-2-thiol
CID 144916607
3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile;ethane
CID 144916689
3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile
CID 144916690
N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 126681738
(2Z,4Z)-2-(3-cyanoanilino)-N-ethenyl-4-(trifluoromethyl)hepta-2,4-dienamide
CID 144916247
N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]formamide;N-(4-chlorophenyl)-N-methylpyrrolidine-1-carboxamide;methanol
CID 145286687

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine;ethane;ethanethiol;3-[[(3Z)-5-oxo-2-(trifluoromethyl)octa-1,3-dien-4-yl]amino]benzonitrile?
The IUPAC name of 3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine;ethane;ethanethiol;3-[[(3Z)-5-oxo-2-(trifluoromethyl)octa-1,3-dien-4-yl]amino]benzonitrile (CID 144916453) is 3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine;ethane;ethanethiol;3-[[(3Z)-5-oxo-2-(trifluoromethyl)octa-1,3-dien-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine;ethane;ethanethiol;3-[[(3Z)-5-oxo-2-(trifluoromethyl)octa-1,3-dien-4-yl]amino]benzonitrile?
The canonical SMILES for 3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine;ethane;ethanethiol;3-[[(3Z)-5-oxo-2-(trifluoromethyl)octa-1,3-dien-4-yl]amino]benzonitrile is C=C(/C=C(\Nc1cccc(C#N)c1)C(=O)CCC)C(F)(F)F.CC.CCS.Cc1cc(C(N)(CCC2CC2)c2cccnc2)ccc1F.
What is the InChIKey of 3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine;ethane;ethanethiol;3-[[(3Z)-5-oxo-2-(trifluoromethyl)octa-1,3-dien-4-yl]amino]benzonitrile?
The InChIKey is NIQQCLXQUUBSJK-YLNAWEIWSA-N. The full InChI is InChI=1S/C18H21FN2.C16H15F3N2O.C2H6S.C2H6/c1-13-11-15(6-7-17(13)19)18(20,9-8-14-4-5-14)16-3-2-10-21-12-16;1-3-5-15(22)14(8-11(2)16(17,18)19)21-13-7-4-6-12(9-13)10-20;1-2-3;1-2/h2-3,6-7,10-12,14H,4-5,8-9,20H2,1H3;4,6-9,21H,2-3,5H2,1H3;3H,2H2,1H3;1-2H3/b;14-8-;;.
What are the key properties of 3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine;ethane;ethanethiol;3-[[(3Z)-5-oxo-2-(trifluoromethyl)octa-1,3-dien-4-yl]amino]benzonitrile?
3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine;ethane;ethanethiol;3-[[(3Z)-5-oxo-2-(trifluoromethyl)octa-1,3-dien-4-yl]amino]benzonitrile has a molecular weight of 684.89 g/mol, XLogP of 10.23, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine;ethane;ethanethiol;3-[[(3Z)-5-oxo-2-(trifluoromethyl)octa-1,3-dien-4-yl]amino]benzonitrile is sourced from PubChem (CID 144916453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).