2-[C-[(2Z,4Z)-4-[[1-[2-(4-hydroxycyclohexyl)ethyl]piperidin-3-yl]amino]-5-methylhepta-2,4-dien-2-yl]-N-methylcarbonimidoyl]-5-(trifluoromethyl)phenol

C30H44F3N3O2 — CID 171837931

IUPAC2-[C-[(2Z,4Z)-4-[[1-[2-(4-hydroxycyclohexyl)ethyl]piperidin-3-yl]amino]-5-methylhepta-2,4-dien-2-yl]-N-methylcarbonimidoyl]-5-(trifluoromethyl)phenol
SMILESCC/C(C)=C(/C=C(C)\C(=N\C)c1ccc(C(F)(F)F)cc1O)NC1CCCN(CCC2CCC(O)CC2)C1
InChIInChI=1S/C30H44F3N3O2/c1-5-20(2)27(17-21(3)29(34-4)26-13-10-23(18-28(26)38)30(31,32)33)35-24-7-6-15-36(19-24)16-14-22-8-11-25(37)12-9-22/h10,13,17-18,22,24-25,35,37-38H,5-9,11-12,14-16,19H2,1-4H3/b21-17-,27-20-,34-29-
InChIKeyNTWWSRRYVRSGKW-ROHPBKDTSA-N
MW535.70 g/mol
LogP6.46
Rot. Bonds9

About 2-[C-[(2Z,4Z)-4-[[1-[2-(4-hydroxycyclohexyl)ethyl]piperidin-3-yl]amino]-5-methylhepta-2,4-dien-2-yl]-N-methylcarbonimidoyl]-5-(trifluoromethyl)phenol

2-[C-[(2Z,4Z)-4-[[1-[2-(4-hydroxycyclohexyl)ethyl]piperidin-3-yl]amino]-5-methylhepta-2,4-dien-2-yl]-N-methylcarbonimidoyl]-5-(trifluoromethyl)phenol (PubChem CID 171837931) has the molecular formula C30H44F3N3O2 and a molecular weight of 535.70 g/mol. Its IUPAC name is 2-[C-[(2Z,4Z)-4-[[1-[2-(4-hydroxycyclohexyl)ethyl]piperidin-3-yl]amino]-5-methylhepta-2,4-dien-2-yl]-N-methylcarbonimidoyl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[C-[(2Z,4Z)-4-[[1-[2-(4-hydroxycyclohexyl)ethyl]piperidin-3-yl]amino]-5-methylhepta-2,4-dien-2-yl]-N-methylcarbonimidoyl]-5-(trifluoromethyl)phenol
PubChem CID171837931
Molecular FormulaC30H44F3N3O2
Molecular Weight535.70 g/mol
Exact Mass535.34
IUPAC Name2-[C-[(2Z,4Z)-4-[[1-[2-(4-hydroxycyclohexyl)ethyl]piperidin-3-yl]amino]-5-methylhepta-2,4-dien-2-yl]-N-methylcarbonimidoyl]-5-(trifluoromethyl)phenol
SMILESCC/C(C)=C(/C=C(C)\C(=N\C)c1ccc(C(F)(F)F)cc1O)NC1CCCN(CCC2CCC(O)CC2)C1
InChIInChI=1S/C30H44F3N3O2/c1-5-20(2)27(17-21(3)29(34-4)26-13-10-23(18-28(26)38)30(31,32)33)35-24-7-6-15-36(19-24)16-14-22-8-11-25(37)12-9-22/h10,13,17-18,22,24-25,35,37-38H,5-9,11-12,14-16,19H2,1-4H3/b21-17-,27-20-,34-29-
InChIKeyNTWWSRRYVRSGKW-ROHPBKDTSA-N
XLogP6.46
TPSA68.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.70
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]ethyl]azetidin-3-ol
CID 171837879
2-[(3R)-3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]-1-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)ethanone
CID 175617833
1-[2-[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]buta-1,3-dienyl]amino]piperidin-1-yl]ethyl]piperidin-4-ol
CID 175617828
2-[(1Z,3E)-1,4-diamino-4-[[(3R)-1-(2-cyclobutylidenepropyl)piperidin-3-yl]amino]-2-methylbuta-1,3-dienyl]-5-[difluoro(phosphanyl)methyl]phenol
CID 171838150
[3-[[(1E,3Z)-1,4-diamino-4-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbuta-1,3-dienyl]amino]piperidin-1-yl]-(2-hydroxyspiro[3.3]heptan-6-yl)methanone
CID 171837798
3-(3-hydroxypiperidin-1-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 111912607
2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852271
4-fluoro-1-[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-3-ol
CID 171837916
2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 167137594
2-[6-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride
CID 171837886
2-(3-acetamidopiperidin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 171691231
N-[(3R)-1-[2-(4-tert-butylphenyl)ethyl]piperidin-3-yl]propanamide
CID 100707416

Frequently Asked Questions

What is the IUPAC name of 2-[C-[(2Z,4Z)-4-[[1-[2-(4-hydroxycyclohexyl)ethyl]piperidin-3-yl]amino]-5-methylhepta-2,4-dien-2-yl]-N-methylcarbonimidoyl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[C-[(2Z,4Z)-4-[[1-[2-(4-hydroxycyclohexyl)ethyl]piperidin-3-yl]amino]-5-methylhepta-2,4-dien-2-yl]-N-methylcarbonimidoyl]-5-(trifluoromethyl)phenol (CID 171837931) is 2-[C-[(2Z,4Z)-4-[[1-[2-(4-hydroxycyclohexyl)ethyl]piperidin-3-yl]amino]-5-methylhepta-2,4-dien-2-yl]-N-methylcarbonimidoyl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[C-[(2Z,4Z)-4-[[1-[2-(4-hydroxycyclohexyl)ethyl]piperidin-3-yl]amino]-5-methylhepta-2,4-dien-2-yl]-N-methylcarbonimidoyl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[C-[(2Z,4Z)-4-[[1-[2-(4-hydroxycyclohexyl)ethyl]piperidin-3-yl]amino]-5-methylhepta-2,4-dien-2-yl]-N-methylcarbonimidoyl]-5-(trifluoromethyl)phenol is CC/C(C)=C(/C=C(C)\C(=N\C)c1ccc(C(F)(F)F)cc1O)NC1CCCN(CCC2CCC(O)CC2)C1.
What is the InChIKey of 2-[C-[(2Z,4Z)-4-[[1-[2-(4-hydroxycyclohexyl)ethyl]piperidin-3-yl]amino]-5-methylhepta-2,4-dien-2-yl]-N-methylcarbonimidoyl]-5-(trifluoromethyl)phenol?
The InChIKey is NTWWSRRYVRSGKW-ROHPBKDTSA-N. The full InChI is InChI=1S/C30H44F3N3O2/c1-5-20(2)27(17-21(3)29(34-4)26-13-10-23(18-28(26)38)30(31,32)33)35-24-7-6-15-36(19-24)16-14-22-8-11-25(37)12-9-22/h10,13,17-18,22,24-25,35,37-38H,5-9,11-12,14-16,19H2,1-4H3/b21-17-,27-20-,34-29-.
What are the key properties of 2-[C-[(2Z,4Z)-4-[[1-[2-(4-hydroxycyclohexyl)ethyl]piperidin-3-yl]amino]-5-methylhepta-2,4-dien-2-yl]-N-methylcarbonimidoyl]-5-(trifluoromethyl)phenol?
2-[C-[(2Z,4Z)-4-[[1-[2-(4-hydroxycyclohexyl)ethyl]piperidin-3-yl]amino]-5-methylhepta-2,4-dien-2-yl]-N-methylcarbonimidoyl]-5-(trifluoromethyl)phenol has a molecular weight of 535.70 g/mol, XLogP of 6.46, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-[(2Z,4Z)-4-[[1-[2-(4-hydroxycyclohexyl)ethyl]piperidin-3-yl]amino]-5-methylhepta-2,4-dien-2-yl]-N-methylcarbonimidoyl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 171837931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).