1-[1-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]ethenylamino]ethenethiol

C27H34F3N5S — CID 89394061

IUPAC1-[1-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]ethenylamino]ethenethiol
SMILESC=C(S)NC(=C)c1ccnc(N[C@@H]2CCCC[C@H]2N[C@H]2CCCN(c3ccc(C(F)(F)F)cc3)C2)c1
InChIInChI=1S/C27H34F3N5S/c1-18(32-19(2)36)20-13-14-31-26(16-20)34-25-8-4-3-7-24(25)33-22-6-5-15-35(17-22)23-11-9-21(10-12-23)27(28,29)30/h9-14,16,22,24-25,32-33,36H,1-8,15,17H2,(H,31,34)/t22-,24+,25+/m0/s1
InChIKeyQWLGJROECJHVPK-ICDZXHCJSA-N
MW517.67 g/mol
LogP6.04
Rot. Bonds8

About 1-[1-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]ethenylamino]ethenethiol

1-[1-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]ethenylamino]ethenethiol (PubChem CID 89394061) has the molecular formula C27H34F3N5S and a molecular weight of 517.67 g/mol. Its IUPAC name is 1-[1-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]ethenylamino]ethenethiol.

Molecular Properties

Compound Name1-[1-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]ethenylamino]ethenethiol
PubChem CID89394061
Molecular FormulaC27H34F3N5S
Molecular Weight517.67 g/mol
Exact Mass517.25
IUPAC Name1-[1-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]ethenylamino]ethenethiol
SMILESC=C(S)NC(=C)c1ccnc(N[C@@H]2CCCC[C@H]2N[C@H]2CCCN(c3ccc(C(F)(F)F)cc3)C2)c1
InChIInChI=1S/C27H34F3N5S/c1-18(32-19(2)36)20-13-14-31-26(16-20)34-25-8-4-3-7-24(25)33-22-6-5-15-35(17-22)23-11-9-21(10-12-23)27(28,29)30/h9-14,16,22,24-25,32-33,36H,1-8,15,17H2,(H,31,34)/t22-,24+,25+/m0/s1
InChIKeyQWLGJROECJHVPK-ICDZXHCJSA-N
XLogP6.04
TPSA52.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]ethenylamino]ethenethiol?
The IUPAC name of 1-[1-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]ethenylamino]ethenethiol (CID 89394061) is 1-[1-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]ethenylamino]ethenethiol.
What is the SMILES notation for 1-[1-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]ethenylamino]ethenethiol?
The canonical SMILES for 1-[1-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]ethenylamino]ethenethiol is C=C(S)NC(=C)c1ccnc(N[C@@H]2CCCC[C@H]2N[C@H]2CCCN(c3ccc(C(F)(F)F)cc3)C2)c1.
What is the InChIKey of 1-[1-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]ethenylamino]ethenethiol?
The InChIKey is QWLGJROECJHVPK-ICDZXHCJSA-N. The full InChI is InChI=1S/C27H34F3N5S/c1-18(32-19(2)36)20-13-14-31-26(16-20)34-25-8-4-3-7-24(25)33-22-6-5-15-35(17-22)23-11-9-21(10-12-23)27(28,29)30/h9-14,16,22,24-25,32-33,36H,1-8,15,17H2,(H,31,34)/t22-,24+,25+/m0/s1.
What are the key properties of 1-[1-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]ethenylamino]ethenethiol?
1-[1-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]ethenylamino]ethenethiol has a molecular weight of 517.67 g/mol, XLogP of 6.04, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]ethenylamino]ethenethiol is sourced from PubChem (CID 89394061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).