N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide

C22H26F4N6O — CID 73050948

IUPACN-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide
SMILESCc1nccn1-c1ncc(C(=O)N(C2CC2)[C@@H]2CCN(CC3(C(F)(F)F)CC3)C[C@@H]2F)cn1
InChIInChI=1S/C22H26F4N6O/c1-14-27-7-9-31(14)20-28-10-15(11-29-20)19(33)32(16-2-3-16)18-4-8-30(12-17(18)23)13-21(5-6-21)22(24,25)26/h7,9-11,16-18H,2-6,8,12-13H2,1H3/t17-,18+/m0/s1
InChIKeyBJLBPHVZCBCMLA-ZWKOTPCHSA-N
MW466.48 g/mol
LogP3.33
Rot. Bonds6

About N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide

N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide (PubChem CID 73050948) has the molecular formula C22H26F4N6O and a molecular weight of 466.48 g/mol. Its IUPAC name is N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide
PubChem CID73050948
Molecular FormulaC22H26F4N6O
Molecular Weight466.48 g/mol
Exact Mass466.21
IUPAC NameN-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide
SMILESCc1nccn1-c1ncc(C(=O)N(C2CC2)[C@@H]2CCN(CC3(C(F)(F)F)CC3)C[C@@H]2F)cn1
InChIInChI=1S/C22H26F4N6O/c1-14-27-7-9-31(14)20-28-10-15(11-29-20)19(33)32(16-2-3-16)18-4-8-30(12-17(18)23)13-21(5-6-21)22(24,25)26/h7,9-11,16-18H,2-6,8,12-13H2,1H3/t17-,18+/m0/s1
InChIKeyBJLBPHVZCBCMLA-ZWKOTPCHSA-N
XLogP3.33
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

US10800784, Example 94
CID 153311217
2-ethyl-5-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)pyrimidine
CID 70781196
N,N-dimethyl-2-[2-(1-{[2-(methylthio)-5-pyrimidinyl]carbonyl}-4-piperidinyl)-1H-imidazol-1-yl]ethanamine
CID 72870522
[2-(dimethylamino)pyrimidin-5-yl]-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone
CID 46960208
[(3S)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone
CID 97276010
[(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 99856613
[(3S)-3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-pyrimidin-5-ylmethanone
CID 129351295
N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide
CID 71112013
N-cyclopropyl-N-[(4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide
CID 71112152
N-[(3S,4R)-1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide
CID 71112154
N-cyclopropyl-N-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide
CID 71112591
N-cyclopropyl-N-[3-fluoro-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide
CID 78011850

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide (CID 73050948) is N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide is Cc1nccn1-c1ncc(C(=O)N(C2CC2)[C@@H]2CCN(CC3(C(F)(F)F)CC3)C[C@@H]2F)cn1.
What is the InChIKey of N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide?
The InChIKey is BJLBPHVZCBCMLA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H26F4N6O/c1-14-27-7-9-31(14)20-28-10-15(11-29-20)19(33)32(16-2-3-16)18-4-8-30(12-17(18)23)13-21(5-6-21)22(24,25)26/h7,9-11,16-18H,2-6,8,12-13H2,1H3/t17-,18+/m0/s1.
What are the key properties of N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide?
N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide has a molecular weight of 466.48 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 73050948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).