N-[(1R)-1-(4-fluoro-3,5-dimethylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

C18H24FN5O — CID 96995548

IUPACN-[(1R)-1-(4-fluoro-3,5-dimethylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
SMILESCc1cc([C@@H](C)NC(=O)N2CCC(c3ncn[nH]3)CC2)cc(C)c1F
InChIInChI=1S/C18H24FN5O/c1-11-8-15(9-12(2)16(11)19)13(3)22-18(25)24-6-4-14(5-7-24)17-20-10-21-23-17/h8-10,13-14H,4-7H2,1-3H3,(H,22,25)(H,20,21,23)/t13-/m1/s1
InChIKeyAFOMPXPVPOPKEX-CYBMUJFWSA-N
MW345.42 g/mol
LogP3.21
Rot. Bonds3

About N-[(1R)-1-(4-fluoro-3,5-dimethylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

N-[(1R)-1-(4-fluoro-3,5-dimethylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide (PubChem CID 96995548) has the molecular formula C18H24FN5O and a molecular weight of 345.42 g/mol. Its IUPAC name is N-[(1R)-1-(4-fluoro-3,5-dimethylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-fluoro-3,5-dimethylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
PubChem CID96995548
Molecular FormulaC18H24FN5O
Molecular Weight345.42 g/mol
Exact Mass345.20
IUPAC NameN-[(1R)-1-(4-fluoro-3,5-dimethylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
SMILESCc1cc([C@@H](C)NC(=O)N2CCC(c3ncn[nH]3)CC2)cc(C)c1F
InChIInChI=1S/C18H24FN5O/c1-11-8-15(9-12(2)16(11)19)13(3)22-18(25)24-6-4-14(5-7-24)17-20-10-21-23-17/h8-10,13-14H,4-7H2,1-3H3,(H,22,25)(H,20,21,23)/t13-/m1/s1
InChIKeyAFOMPXPVPOPKEX-CYBMUJFWSA-N
XLogP3.21
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-fluoro-3,5-dimethylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(1R)-1-(4-fluoro-3,5-dimethylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide (CID 96995548) is N-[(1R)-1-(4-fluoro-3,5-dimethylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-fluoro-3,5-dimethylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-fluoro-3,5-dimethylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide is Cc1cc([C@@H](C)NC(=O)N2CCC(c3ncn[nH]3)CC2)cc(C)c1F.
What is the InChIKey of N-[(1R)-1-(4-fluoro-3,5-dimethylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide?
The InChIKey is AFOMPXPVPOPKEX-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H24FN5O/c1-11-8-15(9-12(2)16(11)19)13(3)22-18(25)24-6-4-14(5-7-24)17-20-10-21-23-17/h8-10,13-14H,4-7H2,1-3H3,(H,22,25)(H,20,21,23)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(4-fluoro-3,5-dimethylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide?
N-[(1R)-1-(4-fluoro-3,5-dimethylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide has a molecular weight of 345.42 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-fluoro-3,5-dimethylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide is sourced from PubChem (CID 96995548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).