N-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide

C22H25F4N5O3S — CID 118869342

IUPACN-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)Nc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CC1
InChIInChI=1S/C22H25F4N5O3S/c1-35(33,34)30-10-8-15(9-11-30)21(32)29-19-18(23)20(28-13-27-19)31(17-6-7-17)12-14-2-4-16(5-3-14)22(24,25)26/h2-5,13,15,17H,6-12H2,1H3,(H,27,28,29,32)
InChIKeyVXXMDXSIENVIIB-UHFFFAOYSA-N
MW515.53 g/mol
LogP3.41
Rot. Bonds7

About N-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide

N-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 118869342) has the molecular formula C22H25F4N5O3S and a molecular weight of 515.53 g/mol. Its IUPAC name is N-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID118869342
Molecular FormulaC22H25F4N5O3S
Molecular Weight515.53 g/mol
Exact Mass515.16
IUPAC NameN-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)Nc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CC1
InChIInChI=1S/C22H25F4N5O3S/c1-35(33,34)30-10-8-15(9-11-30)21(32)29-19-18(23)20(28-13-27-19)31(17-6-7-17)12-14-2-4-16(5-3-14)22(24,25)26/h2-5,13,15,17H,6-12H2,1H3,(H,27,28,29,32)
InChIKeyVXXMDXSIENVIIB-UHFFFAOYSA-N
XLogP3.41
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.53
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide (CID 118869342) is N-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)Nc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CC1.
What is the InChIKey of N-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is VXXMDXSIENVIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N5O3S/c1-35(33,34)30-10-8-15(9-11-30)21(32)29-19-18(23)20(28-13-27-19)31(17-6-7-17)12-14-2-4-16(5-3-14)22(24,25)26/h2-5,13,15,17H,6-12H2,1H3,(H,27,28,29,32).
What are the key properties of N-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide?
N-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 515.53 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 118869342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).