N-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

C20H27FN6O — CID 122570918

IUPACN-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
SMILESO=C(NCC(c1ccccc1F)N1CCCC1)N1CCC(c2ncn[nH]2)CC1
InChIInChI=1S/C20H27FN6O/c21-17-6-2-1-5-16(17)18(26-9-3-4-10-26)13-22-20(28)27-11-7-15(8-12-27)19-23-14-24-25-19/h1-2,5-6,14-15,18H,3-4,7-13H2,(H,22,28)(H,23,24,25)
InChIKeyDKKQCFFGMPLZQD-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.67
Rot. Bonds5

About N-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

N-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide (PubChem CID 122570918) has the molecular formula C20H27FN6O and a molecular weight of 386.48 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
PubChem CID122570918
Molecular FormulaC20H27FN6O
Molecular Weight386.48 g/mol
Exact Mass386.22
IUPAC NameN-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
SMILESO=C(NCC(c1ccccc1F)N1CCCC1)N1CCC(c2ncn[nH]2)CC1
InChIInChI=1S/C20H27FN6O/c21-17-6-2-1-5-16(17)18(26-9-3-4-10-26)13-22-20(28)27-11-7-15(8-12-27)19-23-14-24-25-19/h1-2,5-6,14-15,18H,3-4,7-13H2,(H,22,28)(H,23,24,25)
InChIKeyDKKQCFFGMPLZQD-UHFFFAOYSA-N
XLogP2.67
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-5-methyl-1H-imidazole-2-carboxamide
CID 91829882
N-[(2R)-2-phenyl-2-piperidin-1-ylethyl]-4-(1H-1,2,4-triazol-5-yl)piperazine-1-carboxamide
CID 126429262
N-(1-phenoxybutan-2-yl)-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 75512643
4,4,4-trifluoro-N-[(2R)-2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]butanamide
CID 125170249
4-(4-hydroxyphenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)piperidine-1-carboxamide
CID 78834618
2-ethyl-N-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]pyrimidine-5-carboxamide
CID 72935954
N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 75512640
N-[(2R)-2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-5-propyl-1H-pyrazole-3-carboxamide
CID 97124934
pyrrolidin-1-yl-[5-[4-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]piperidin-3-yl]methanone
CID 156606511
pyrrolidin-1-yl-[(3S,5S)-5-[4-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]piperidin-3-yl]methanone
CID 133118108
1-(2-fluorophenyl)-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanol
CID 146139052
N-(1-benzyl-2-oxo-3-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 99696808

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide?
The IUPAC name of N-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide (CID 122570918) is N-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide is O=C(NCC(c1ccccc1F)N1CCCC1)N1CCC(c2ncn[nH]2)CC1.
What is the InChIKey of N-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide?
The InChIKey is DKKQCFFGMPLZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN6O/c21-17-6-2-1-5-16(17)18(26-9-3-4-10-26)13-22-20(28)27-11-7-15(8-12-27)19-23-14-24-25-19/h1-2,5-6,14-15,18H,3-4,7-13H2,(H,22,28)(H,23,24,25).
What are the key properties of N-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide?
N-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide has a molecular weight of 386.48 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide is sourced from PubChem (CID 122570918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).