(2R,6S)-N-[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide

C22H31F5N6O — CID 166704582

IUPAC(2R,6S)-N-[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncc(C(F)(F)F)cn2)C[C@H](C)N1C(=O)NC1CCN(CC2CC(F)(F)C2)CC1
InChIInChI=1S/C22H31F5N6O/c1-14-11-32(19-28-9-17(10-29-19)22(25,26)27)12-15(2)33(14)20(34)30-18-3-5-31(6-4-18)13-16-7-21(23,24)8-16/h9-10,14-16,18H,3-8,11-13H2,1-2H3,(H,30,34)/t14-,15+
InChIKeyONDSPJXMKQFLMC-GASCZTMLSA-N
MW490.52 g/mol
LogP3.61
Rot. Bonds4

About (2R,6S)-N-[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide

(2R,6S)-N-[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide (PubChem CID 166704582) has the molecular formula C22H31F5N6O and a molecular weight of 490.52 g/mol. Its IUPAC name is (2R,6S)-N-[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,6S)-N-[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
PubChem CID166704582
Molecular FormulaC22H31F5N6O
Molecular Weight490.52 g/mol
Exact Mass490.25
IUPAC Name(2R,6S)-N-[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncc(C(F)(F)F)cn2)C[C@H](C)N1C(=O)NC1CCN(CC2CC(F)(F)C2)CC1
InChIInChI=1S/C22H31F5N6O/c1-14-11-32(19-28-9-17(10-29-19)22(25,26)27)12-15(2)33(14)20(34)30-18-3-5-31(6-4-18)13-16-7-21(23,24)8-16/h9-10,14-16,18H,3-8,11-13H2,1-2H3,(H,30,34)/t14-,15+
InChIKeyONDSPJXMKQFLMC-GASCZTMLSA-N
XLogP3.61
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,6S)-N-[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide with MolForge

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Related Compounds

US11033539, Cpd. No. 6-39
CID 162370264
US11033539, Cpd. No. 21-1
CID 129124839
US11033539, Cpd. No. 21-8
CID 162146805
US11033539, Cpd. No. 21-5
CID 162370378
US11033539, Cpd. No. 21-6
CID 162370379
US11033539, Cpd. No. 21-7
CID 162370380
US11033539, Cpd. No. 21-10
CID 162370382
US11033539, Cpd. No. 21-12
CID 162370384
N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)piperidine-1-carboxamide
CID 51084899
4-ethyl-N-((1-(5-fluoropyrimidin-2-yl)piperidin-4-yl)methyl)-2,3-dioxopiperazine-1-carboxamide
CID 91814120
1-tert-butyl-3-[[(3R)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl]methyl]urea
CID 95197065
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluoro-5-(trifluoromethyl)pyrimidine-2-carboxamide
CID 22243289

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-N-[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
The IUPAC name of (2R,6S)-N-[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide (CID 166704582) is (2R,6S)-N-[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for (2R,6S)-N-[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
The canonical SMILES for (2R,6S)-N-[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide is C[C@@H]1CN(c2ncc(C(F)(F)F)cn2)C[C@H](C)N1C(=O)NC1CCN(CC2CC(F)(F)C2)CC1.
What is the InChIKey of (2R,6S)-N-[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
The InChIKey is ONDSPJXMKQFLMC-GASCZTMLSA-N. The full InChI is InChI=1S/C22H31F5N6O/c1-14-11-32(19-28-9-17(10-29-19)22(25,26)27)12-15(2)33(14)20(34)30-18-3-5-31(6-4-18)13-16-7-21(23,24)8-16/h9-10,14-16,18H,3-8,11-13H2,1-2H3,(H,30,34)/t14-,15+.
What are the key properties of (2R,6S)-N-[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
(2R,6S)-N-[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide has a molecular weight of 490.52 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-N-[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 166704582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).