[6-[5-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone

C22H19ClF3N7O3 — CID 167351481

IUPAC[6-[5-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone
SMILESC[C@H](Nc1nc2cc(C(F)(F)F)cc(Cl)c2o1)c1ncnn1-c1ccc(C(=O)N2CCOCC2)cn1
InChIInChI=1S/C22H19ClF3N7O3/c1-12(30-21-31-16-9-14(22(24,25)26)8-15(23)18(16)36-21)19-28-11-29-33(19)17-3-2-13(10-27-17)20(34)32-4-6-35-7-5-32/h2-3,8-12H,4-7H2,1H3,(H,30,31)/t12-/m0/s1
InChIKeyMQJDGOVXWDMWRQ-LBPRGKRZSA-N
MW521.89 g/mol
LogP4.12
Rot. Bonds5

About [6-[5-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone

[6-[5-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone (PubChem CID 167351481) has the molecular formula C22H19ClF3N7O3 and a molecular weight of 521.89 g/mol. Its IUPAC name is [6-[5-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-[5-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone
PubChem CID167351481
Molecular FormulaC22H19ClF3N7O3
Molecular Weight521.89 g/mol
Exact Mass521.12
IUPAC Name[6-[5-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone
SMILESC[C@H](Nc1nc2cc(C(F)(F)F)cc(Cl)c2o1)c1ncnn1-c1ccc(C(=O)N2CCOCC2)cn1
InChIInChI=1S/C22H19ClF3N7O3/c1-12(30-21-31-16-9-14(22(24,25)26)8-15(23)18(16)36-21)19-28-11-29-33(19)17-3-2-13(10-27-17)20(34)32-4-6-35-7-5-32/h2-3,8-12H,4-7H2,1H3,(H,30,31)/t12-/m0/s1
InChIKeyMQJDGOVXWDMWRQ-LBPRGKRZSA-N
XLogP4.12
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.89
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [6-[5-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

6-[5-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N,N-diethylpyridine-3-carboxamide
CID 155221586
6-[5-[1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylic acid
CID 155212783
N-[(1S)-1-[2-(5-bromo-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-amine
CID 155221558
7-chloro-N-[(1S)-1-[2-(4-methoxypyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine
CID 155221455
6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-ethylpyridine-3-carboxamide
CID 155212693
6-[5-[1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-ethylpyridine-3-carboxamide
CID 155212694
tert-butyl 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylate
CID 155221567
6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-(cyanomethyl)-N-methylpyridine-3-carboxamide
CID 155221632
N-[1-[5-acetamido-2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 156721508
6-[5-[(1S)-1-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]-N-ethylpyridine-3-carboxamide
CID 148709533
6-[3-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-methylpyrazin-2-yl]pyridine-3-carbonitrile
CID 163298616
6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxamide
CID 166568038

Frequently Asked Questions

What is the IUPAC name of [6-[5-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone?
The IUPAC name of [6-[5-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone (CID 167351481) is [6-[5-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [6-[5-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone?
The canonical SMILES for [6-[5-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone is C[C@H](Nc1nc2cc(C(F)(F)F)cc(Cl)c2o1)c1ncnn1-c1ccc(C(=O)N2CCOCC2)cn1.
What is the InChIKey of [6-[5-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone?
The InChIKey is MQJDGOVXWDMWRQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H19ClF3N7O3/c1-12(30-21-31-16-9-14(22(24,25)26)8-15(23)18(16)36-21)19-28-11-29-33(19)17-3-2-13(10-27-17)20(34)32-4-6-35-7-5-32/h2-3,8-12H,4-7H2,1H3,(H,30,31)/t12-/m0/s1.
What are the key properties of [6-[5-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone?
[6-[5-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone has a molecular weight of 521.89 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 167351481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).