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

C22H22F4N8O — CID 71112013

IUPACN-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide
SMILESCc1nccn1-c1ncc(C(=O)N(C2CC2)[C@@H]2CCN(c3ncc(C(F)(F)F)cn3)C[C@@H]2F)cn1
InChIInChI=1S/C22H22F4N8O/c1-13-27-5-7-33(13)21-28-8-14(9-29-21)19(35)34(16-2-3-16)18-4-6-32(12-17(18)23)20-30-10-15(11-31-20)22(24,25)26/h5,7-11,16-18H,2-4,6,12H2,1H3/t17-,18+/m0/s1
InChIKeyRDAJHWUGHKZUBB-ZWKOTPCHSA-N
MW490.47 g/mol
LogP3.00
Rot. Bonds5

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

N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide (PubChem CID 71112013) has the molecular formula C22H22F4N8O and a molecular weight of 490.47 g/mol. Its IUPAC name is N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide
PubChem CID71112013
Molecular FormulaC22H22F4N8O
Molecular Weight490.47 g/mol
Exact Mass490.19
IUPAC NameN-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide
SMILESCc1nccn1-c1ncc(C(=O)N(C2CC2)[C@@H]2CCN(c3ncc(C(F)(F)F)cn3)C[C@@H]2F)cn1
InChIInChI=1S/C22H22F4N8O/c1-13-27-5-7-33(13)21-28-8-14(9-29-21)19(35)34(16-2-3-16)18-4-6-32(12-17(18)23)20-30-10-15(11-31-20)22(24,25)26/h5,7-11,16-18H,2-4,6,12H2,1H3/t17-,18+/m0/s1
InChIKeyRDAJHWUGHKZUBB-ZWKOTPCHSA-N
XLogP3.00
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide?
The IUPAC name of 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) is N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[5-(trifluoromethyl)pyrimidin-2-yl]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-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide is Cc1nccn1-c1ncc(C(=O)N(C2CC2)[C@@H]2CCN(c3ncc(C(F)(F)F)cn3)C[C@@H]2F)cn1.
What is the InChIKey of N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide?
The InChIKey is RDAJHWUGHKZUBB-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H22F4N8O/c1-13-27-5-7-33(13)21-28-8-14(9-29-21)19(35)34(16-2-3-16)18-4-6-32(12-17(18)23)20-30-10-15(11-31-20)22(24,25)26/h5,7-11,16-18H,2-4,6,12H2,1H3/t17-,18+/m0/s1.
What are the key properties of N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide?
N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide has a molecular weight of 490.47 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(3S,4R)-3-fluoro-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 71112013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).