N-[1-[4-(5-butyl-1-methyl-1,2,4-triazol-3-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide

C28H35N5O3 — CID 68651809

IUPACN-[1-[4-(5-butyl-1-methyl-1,2,4-triazol-3-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
SMILESCCCCc1nc(-c2ccc(CC(CCO)NC(=O)c3ccc(OC(C)C)c(C#N)c3)cc2)nn1C
InChIInChI=1S/C28H35N5O3/c1-5-6-7-26-31-27(32-33(26)4)21-10-8-20(9-11-21)16-24(14-15-34)30-28(35)22-12-13-25(36-19(2)3)23(17-22)18-29/h8-13,17,19,24,34H,5-7,14-16H2,1-4H3,(H,30,35)
InChIKeyWJTISBLEACJFJE-UHFFFAOYSA-N
MW489.62 g/mol
LogP4.21
Rot. Bonds12

About N-[1-[4-(5-butyl-1-methyl-1,2,4-triazol-3-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide

N-[1-[4-(5-butyl-1-methyl-1,2,4-triazol-3-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide (PubChem CID 68651809) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is N-[1-[4-(5-butyl-1-methyl-1,2,4-triazol-3-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[1-[4-(5-butyl-1-methyl-1,2,4-triazol-3-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
PubChem CID68651809
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC NameN-[1-[4-(5-butyl-1-methyl-1,2,4-triazol-3-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
SMILESCCCCc1nc(-c2ccc(CC(CCO)NC(=O)c3ccc(OC(C)C)c(C#N)c3)cc2)nn1C
InChIInChI=1S/C28H35N5O3/c1-5-6-7-26-31-27(32-33(26)4)21-10-8-20(9-11-21)16-24(14-15-34)30-28(35)22-12-13-25(36-19(2)3)23(17-22)18-29/h8-13,17,19,24,34H,5-7,14-16H2,1-4H3,(H,30,35)
InChIKeyWJTISBLEACJFJE-UHFFFAOYSA-N
XLogP4.21
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
CID 68652058
3-cyano-N-[4-hydroxy-1-[4-(1-methyl-2-prop-1-en-2-ylimidazol-4-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide
CID 68651912
3-cyano-N-[(2S)-1-[4-[2-[ethoxy(hydroxy)methyl]-1-(2-hydroxyethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
CID 143461399
N-[1-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
CID 68652012
N-[1-[4-(8-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
CID 68652284
N-[1-[4-(4-tert-butyl-5-methyl-1H-imidazol-2-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
CID 68651501
3-cyano-N-[(2S)-1-[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
CID 11620744
N-[1-[4-(2-acetyl-5-methyl-1H-imidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
CID 69211519
3-cyano-N-[(2S)-4-hydroxy-1-[4-(8-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methane
CID 161057370
N-[1-[4-(4-butyl-5-methyl-1H-imidazol-2-yl)phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 142759797
tert-butyl N-[3-[2-tert-butyl-4-[4-[(2S)-2-[(3-cyano-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]pyrrol-1-yl]propyl]carbamate
CID 59823414
N-[5-amino-1-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-5-oxopentan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
CID 68651185

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(5-butyl-1-methyl-1,2,4-triazol-3-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide?
The IUPAC name of N-[1-[4-(5-butyl-1-methyl-1,2,4-triazol-3-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide (CID 68651809) is N-[1-[4-(5-butyl-1-methyl-1,2,4-triazol-3-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[1-[4-(5-butyl-1-methyl-1,2,4-triazol-3-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[1-[4-(5-butyl-1-methyl-1,2,4-triazol-3-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide is CCCCc1nc(-c2ccc(CC(CCO)NC(=O)c3ccc(OC(C)C)c(C#N)c3)cc2)nn1C.
What is the InChIKey of N-[1-[4-(5-butyl-1-methyl-1,2,4-triazol-3-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide?
The InChIKey is WJTISBLEACJFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-5-6-7-26-31-27(32-33(26)4)21-10-8-20(9-11-21)16-24(14-15-34)30-28(35)22-12-13-25(36-19(2)3)23(17-22)18-29/h8-13,17,19,24,34H,5-7,14-16H2,1-4H3,(H,30,35).
What are the key properties of N-[1-[4-(5-butyl-1-methyl-1,2,4-triazol-3-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide?
N-[1-[4-(5-butyl-1-methyl-1,2,4-triazol-3-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide has a molecular weight of 489.62 g/mol, XLogP of 4.21, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(5-butyl-1-methyl-1,2,4-triazol-3-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide is sourced from PubChem (CID 68651809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).