N-[3-[2-[(2S)-2,3-dihydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide

C26H27F3N4O5 — CID 118938839

IUPACN-[3-[2-[(2S)-2,3-dihydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(OC[C@@H](O)CO)nc(N2CCOCC2)c1
InChIInChI=1S/C26H27F3N4O5/c1-16-2-3-19(31-25(36)22-12-18(4-5-30-22)26(27,28)29)13-21(16)17-10-23(33-6-8-37-9-7-33)32-24(11-17)38-15-20(35)14-34/h2-5,10-13,20,34-35H,6-9,14-15H2,1H3,(H,31,36)/t20-/m0/s1
InChIKeyWHTDVNXTOYLSRD-FQEVSTJZSA-N
MW532.52 g/mol
LogP3.29
Rot. Bonds8

About N-[3-[2-[(2S)-2,3-dihydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide

N-[3-[2-[(2S)-2,3-dihydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 118938839) has the molecular formula C26H27F3N4O5 and a molecular weight of 532.52 g/mol. Its IUPAC name is N-[3-[2-[(2S)-2,3-dihydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[(2S)-2,3-dihydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID118938839
Molecular FormulaC26H27F3N4O5
Molecular Weight532.52 g/mol
Exact Mass532.19
IUPAC NameN-[3-[2-[(2S)-2,3-dihydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(OC[C@@H](O)CO)nc(N2CCOCC2)c1
InChIInChI=1S/C26H27F3N4O5/c1-16-2-3-19(31-25(36)22-12-18(4-5-30-22)26(27,28)29)13-21(16)17-10-23(33-6-8-37-9-7-33)32-24(11-17)38-15-20(35)14-34/h2-5,10-13,20,34-35H,6-9,14-15H2,1H3,(H,31,36)/t20-/m0/s1
InChIKeyWHTDVNXTOYLSRD-FQEVSTJZSA-N
XLogP3.29
TPSA117.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.52
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(2S)-2,3-dihydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[3-[2-[(2S)-2,3-dihydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 118938839) is N-[3-[2-[(2S)-2,3-dihydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[2-[(2S)-2,3-dihydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-[2-[(2S)-2,3-dihydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(OC[C@@H](O)CO)nc(N2CCOCC2)c1.
What is the InChIKey of N-[3-[2-[(2S)-2,3-dihydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is WHTDVNXTOYLSRD-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H27F3N4O5/c1-16-2-3-19(31-25(36)22-12-18(4-5-30-22)26(27,28)29)13-21(16)17-10-23(33-6-8-37-9-7-33)32-24(11-17)38-15-20(35)14-34/h2-5,10-13,20,34-35H,6-9,14-15H2,1H3,(H,31,36)/t20-/m0/s1.
What are the key properties of N-[3-[2-[(2S)-2,3-dihydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[3-[2-[(2S)-2,3-dihydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 532.52 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(2S)-2,3-dihydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 118938839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).