N-[3-[2-[(2R)-2,3-dihydroxypropoxy]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide

C26H27F3N4O5 — CID 134609353

IUPACN-[3-[2-[(2R)-2,3-dihydroxypropoxy]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ncn2)cc1-c1cc(OC[C@H](O)CO)nc(C2CCOCC2)c1
InChIInChI=1S/C26H27F3N4O5/c1-15-2-3-18(32-25(36)22-11-23(26(27,28)29)31-14-30-22)10-20(15)17-8-21(16-4-6-37-7-5-16)33-24(9-17)38-13-19(35)12-34/h2-3,8-11,14,16,19,34-35H,4-7,12-13H2,1H3,(H,32,36)/t19-/m1/s1
InChIKeyCLBAVQUKLIDHCF-LJQANCHMSA-N
MW532.52 g/mol
LogP3.74
Rot. Bonds8

About N-[3-[2-[(2R)-2,3-dihydroxypropoxy]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide

N-[3-[2-[(2R)-2,3-dihydroxypropoxy]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide (PubChem CID 134609353) has the molecular formula C26H27F3N4O5 and a molecular weight of 532.52 g/mol. Its IUPAC name is N-[3-[2-[(2R)-2,3-dihydroxypropoxy]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[(2R)-2,3-dihydroxypropoxy]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide
PubChem CID134609353
Molecular FormulaC26H27F3N4O5
Molecular Weight532.52 g/mol
Exact Mass532.19
IUPAC NameN-[3-[2-[(2R)-2,3-dihydroxypropoxy]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ncn2)cc1-c1cc(OC[C@H](O)CO)nc(C2CCOCC2)c1
InChIInChI=1S/C26H27F3N4O5/c1-15-2-3-18(32-25(36)22-11-23(26(27,28)29)31-14-30-22)10-20(15)17-8-21(16-4-6-37-7-5-16)33-24(9-17)38-13-19(35)12-34/h2-3,8-11,14,16,19,34-35H,4-7,12-13H2,1H3,(H,32,36)/t19-/m1/s1
InChIKeyCLBAVQUKLIDHCF-LJQANCHMSA-N
XLogP3.74
TPSA126.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.52
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(2R)-2,3-dihydroxypropoxy]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[3-[2-[(2R)-2,3-dihydroxypropoxy]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide (CID 134609353) is N-[3-[2-[(2R)-2,3-dihydroxypropoxy]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[3-[2-[(2R)-2,3-dihydroxypropoxy]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[3-[2-[(2R)-2,3-dihydroxypropoxy]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide is Cc1ccc(NC(=O)c2cc(C(F)(F)F)ncn2)cc1-c1cc(OC[C@H](O)CO)nc(C2CCOCC2)c1.
What is the InChIKey of N-[3-[2-[(2R)-2,3-dihydroxypropoxy]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide?
The InChIKey is CLBAVQUKLIDHCF-LJQANCHMSA-N. The full InChI is InChI=1S/C26H27F3N4O5/c1-15-2-3-18(32-25(36)22-11-23(26(27,28)29)31-14-30-22)10-20(15)17-8-21(16-4-6-37-7-5-16)33-24(9-17)38-13-19(35)12-34/h2-3,8-11,14,16,19,34-35H,4-7,12-13H2,1H3,(H,32,36)/t19-/m1/s1.
What are the key properties of N-[3-[2-[(2R)-2,3-dihydroxypropoxy]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide?
N-[3-[2-[(2R)-2,3-dihydroxypropoxy]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide has a molecular weight of 532.52 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(2R)-2,3-dihydroxypropoxy]-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 134609353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).