N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxamide

C21H31F2N3O — CID 95290703

IUPACN-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxamide
SMILESCC(C)CN1CCC(C(=O)NC[C@@H]2CCN(c3ccc(F)c(F)c3)C2)CC1
InChIInChI=1S/C21H31F2N3O/c1-15(2)13-25-8-6-17(7-9-25)21(27)24-12-16-5-10-26(14-16)18-3-4-19(22)20(23)11-18/h3-4,11,15-17H,5-10,12-14H2,1-2H3,(H,24,27)/t16-/m0/s1
InChIKeyNTKONJQMFJGYHJ-INIZCTEOSA-N
MW379.50 g/mol
LogP3.28
Rot. Bonds6

About N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxamide

N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxamide (PubChem CID 95290703) has the molecular formula C21H31F2N3O and a molecular weight of 379.50 g/mol. Its IUPAC name is N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxamide
PubChem CID95290703
Molecular FormulaC21H31F2N3O
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC NameN-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxamide
SMILESCC(C)CN1CCC(C(=O)NC[C@@H]2CCN(c3ccc(F)c(F)c3)C2)CC1
InChIInChI=1S/C21H31F2N3O/c1-15(2)13-25-8-6-17(7-9-25)21(27)24-12-16-5-10-26(14-16)18-3-4-19(22)20(23)11-18/h3-4,11,15-17H,5-10,12-14H2,1-2H3,(H,24,27)/t16-/m0/s1
InChIKeyNTKONJQMFJGYHJ-INIZCTEOSA-N
XLogP3.28
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
CID 52531612
1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3R)-3-methoxybutan-2-yl]urea
CID 99858165
N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(methylamino)acetamide
CID 100647189
1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea
CID 52537970
3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-2-methylbutan-2-ol
CID 138006399
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-hydroxycyclopentane-1-carboxamide
CID 110908059
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 111180019
4-bromo-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56562602
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 110414259
1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea
CID 100849962
(2E,4E)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]hexa-2,4-dienamide
CID 51093935
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111000869

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxamide?
The IUPAC name of N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxamide (CID 95290703) is N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxamide?
The canonical SMILES for N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxamide is CC(C)CN1CCC(C(=O)NC[C@@H]2CCN(c3ccc(F)c(F)c3)C2)CC1.
What is the InChIKey of N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxamide?
The InChIKey is NTKONJQMFJGYHJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H31F2N3O/c1-15(2)13-25-8-6-17(7-9-25)21(27)24-12-16-5-10-26(14-16)18-3-4-19(22)20(23)11-18/h3-4,11,15-17H,5-10,12-14H2,1-2H3,(H,24,27)/t16-/m0/s1.
What are the key properties of N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxamide?
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxamide has a molecular weight of 379.50 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 95290703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).