N-[4-methyl-3-[2-morpholin-4-yl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide

C27H26F6N4O3 — CID 90457129

IUPACN-[4-methyl-3-[2-morpholin-4-yl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(NCC(O)C(F)(F)F)nc(N2CCOCC2)c1
InChIInChI=1S/C27H26F6N4O3/c1-16-5-6-20(35-25(39)17-3-2-4-19(11-17)26(28,29)30)14-21(16)18-12-23(34-15-22(38)27(31,32)33)36-24(13-18)37-7-9-40-10-8-37/h2-6,11-14,22,38H,7-10,15H2,1H3,(H,34,36)(H,35,39)
InChIKeyVQVHBBKOZXGEBY-UHFFFAOYSA-N
MW568.52 g/mol
LogP5.50
Rot. Bonds7

About N-[4-methyl-3-[2-morpholin-4-yl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[2-morpholin-4-yl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 90457129) has the molecular formula C27H26F6N4O3 and a molecular weight of 568.52 g/mol. Its IUPAC name is N-[4-methyl-3-[2-morpholin-4-yl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[2-morpholin-4-yl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID90457129
Molecular FormulaC27H26F6N4O3
Molecular Weight568.52 g/mol
Exact Mass568.19
IUPAC NameN-[4-methyl-3-[2-morpholin-4-yl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(NCC(O)C(F)(F)F)nc(N2CCOCC2)c1
InChIInChI=1S/C27H26F6N4O3/c1-16-5-6-20(35-25(39)17-3-2-4-19(11-17)26(28,29)30)14-21(16)18-12-23(34-15-22(38)27(31,32)33)36-24(13-18)37-7-9-40-10-8-37/h2-6,11-14,22,38H,7-10,15H2,1H3,(H,34,36)(H,35,39)
InChIKeyVQVHBBKOZXGEBY-UHFFFAOYSA-N
XLogP5.50
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.52
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[2-morpholin-4-yl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[2-morpholin-4-yl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide (CID 90457129) is N-[4-methyl-3-[2-morpholin-4-yl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[2-morpholin-4-yl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[2-morpholin-4-yl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(NCC(O)C(F)(F)F)nc(N2CCOCC2)c1.
What is the InChIKey of N-[4-methyl-3-[2-morpholin-4-yl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is VQVHBBKOZXGEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F6N4O3/c1-16-5-6-20(35-25(39)17-3-2-4-19(11-17)26(28,29)30)14-21(16)18-12-23(34-15-22(38)27(31,32)33)36-24(13-18)37-7-9-40-10-8-37/h2-6,11-14,22,38H,7-10,15H2,1H3,(H,34,36)(H,35,39).
What are the key properties of N-[4-methyl-3-[2-morpholin-4-yl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[2-morpholin-4-yl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 568.52 g/mol, XLogP of 5.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[2-morpholin-4-yl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-4-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90457129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).