2-(2,4-difluorophenyl)-1-[methyl-[(4-methyl-9-bicyclo[6.5.0]tridecanyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol

C27H40F2N4O — CID 134388271

IUPAC2-(2,4-difluorophenyl)-1-[methyl-[(4-methyl-9-bicyclo[6.5.0]tridecanyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCC1CCCC2C(CCCCC2CN(C)CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C27H40F2N4O/c1-20-6-5-9-24-21(11-10-20)7-3-4-8-22(24)15-32(2)16-27(34,17-33-19-30-18-31-33)25-13-12-23(28)14-26(25)29/h12-14,18-22,24,34H,3-11,15-17H2,1-2H3
InChIKeySZRLPYSKXPOETI-UHFFFAOYSA-N
MW474.64 g/mol
LogP5.40
Rot. Bonds7

About 2-(2,4-difluorophenyl)-1-[methyl-[(4-methyl-9-bicyclo[6.5.0]tridecanyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1-[methyl-[(4-methyl-9-bicyclo[6.5.0]tridecanyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 134388271) has the molecular formula C27H40F2N4O and a molecular weight of 474.64 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[methyl-[(4-methyl-9-bicyclo[6.5.0]tridecanyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[methyl-[(4-methyl-9-bicyclo[6.5.0]tridecanyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID134388271
Molecular FormulaC27H40F2N4O
Molecular Weight474.64 g/mol
Exact Mass474.32
IUPAC Name2-(2,4-difluorophenyl)-1-[methyl-[(4-methyl-9-bicyclo[6.5.0]tridecanyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCC1CCCC2C(CCCCC2CN(C)CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C27H40F2N4O/c1-20-6-5-9-24-21(11-10-20)7-3-4-8-22(24)15-32(2)16-27(34,17-33-19-30-18-31-33)25-13-12-23(28)14-26(25)29/h12-14,18-22,24,34H,3-11,15-17H2,1-2H3
InChIKeySZRLPYSKXPOETI-UHFFFAOYSA-N
XLogP5.40
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2,4-difluorophenyl)-1-[methyl-[(4-methyl-9-bicyclo[6.5.0]tridecanyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol with MolForge

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Related Compounds

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2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
2-(2,4-difluorophenyl)-1-[methyl-[(4-morpholin-4-ylsulfonylphenyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
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2-[2-(dimethylamino)-4-fluorophenyl]-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
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CID 90667682
2-(2,4-difluorophenyl)-1-[methyl-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 90667671
(2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54205825
4-[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]benzonitrile
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1-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methyl-cyclopropylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46946459
1-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 71589503

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[methyl-[(4-methyl-9-bicyclo[6.5.0]tridecanyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[methyl-[(4-methyl-9-bicyclo[6.5.0]tridecanyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 134388271) is 2-(2,4-difluorophenyl)-1-[methyl-[(4-methyl-9-bicyclo[6.5.0]tridecanyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[methyl-[(4-methyl-9-bicyclo[6.5.0]tridecanyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[methyl-[(4-methyl-9-bicyclo[6.5.0]tridecanyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol is CC1CCCC2C(CCCCC2CN(C)CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[methyl-[(4-methyl-9-bicyclo[6.5.0]tridecanyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is SZRLPYSKXPOETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F2N4O/c1-20-6-5-9-24-21(11-10-20)7-3-4-8-22(24)15-32(2)16-27(34,17-33-19-30-18-31-33)25-13-12-23(28)14-26(25)29/h12-14,18-22,24,34H,3-11,15-17H2,1-2H3.
What are the key properties of 2-(2,4-difluorophenyl)-1-[methyl-[(4-methyl-9-bicyclo[6.5.0]tridecanyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-[methyl-[(4-methyl-9-bicyclo[6.5.0]tridecanyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 474.64 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[methyl-[(4-methyl-9-bicyclo[6.5.0]tridecanyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 134388271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).