4-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide

C29H28ClF3N4O3 — CID 66798236

IUPAC4-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)C(NC(=O)c1c(Cl)cccc1C(F)(F)F)CCO2)C1CCN(c2ccncc2)CC1
InChIInChI=1S/C29H28ClF3N4O3/c1-36(19-9-14-37(15-10-19)20-7-12-34-13-8-20)28(39)18-5-6-25-21(17-18)24(11-16-40-25)35-27(38)26-22(29(31,32)33)3-2-4-23(26)30/h2-8,12-13,17,19,24H,9-11,14-16H2,1H3,(H,35,38)
InChIKeyFSFXQHDRFVZSSY-UHFFFAOYSA-N
MW573.02 g/mol
LogP5.75
Rot. Bonds5

About 4-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide

4-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 66798236) has the molecular formula C29H28ClF3N4O3 and a molecular weight of 573.02 g/mol. Its IUPAC name is 4-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

Compound Name4-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide
PubChem CID66798236
Molecular FormulaC29H28ClF3N4O3
Molecular Weight573.02 g/mol
Exact Mass572.18
IUPAC Name4-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)C(NC(=O)c1c(Cl)cccc1C(F)(F)F)CCO2)C1CCN(c2ccncc2)CC1
InChIInChI=1S/C29H28ClF3N4O3/c1-36(19-9-14-37(15-10-19)20-7-12-34-13-8-20)28(39)18-5-6-25-21(17-18)24(11-16-40-25)35-27(38)26-22(29(31,32)33)3-2-4-23(26)30/h2-8,12-13,17,19,24H,9-11,14-16H2,1H3,(H,35,38)
InChIKeyFSFXQHDRFVZSSY-UHFFFAOYSA-N
XLogP5.75
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.02
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-chlorobenzoyl)amino]-N-[4-[4-[2,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]piperidin-1-yl]butyl]benzamide
CID 44532353
8-Chloro-2-propyl-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]isoquinolin-1-one
CID 46917791
8-Chloro-6-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-2-propylisoquinolin-1-one
CID 53325452
3-chloro-N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)benzamide
CID 127044435
N-[3-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 134139888
N-[3-[1-(5-chloropyridine-3-carbonyl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 134141889
8-Chloro-2-propyl-6-[4-(pyridin-3-ylmethoxy)phenyl]isoquinolin-1-one
CID 53325451
4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide
CID 56941440
N-(3-chloro-4-pyridinyl)-5-[2-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-2-oxoethyl]-2-(2,2-difluoroethoxy)benzamide
CID 58483388
2-chloro-N-[(4R)-8-fluoro-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-3,4-dihydro-2H-chromen-4-yl]benzamide
CID 59505370
2-chloro-N-[(4R)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]benzamide
CID 59505484
2-chloro-N-[(4R)-8-fluoro-6-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-2H-chromen-4-yl]benzamide
CID 59505602

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide?
The IUPAC name of 4-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide (CID 66798236) is 4-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide.
What is the SMILES notation for 4-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide?
The canonical SMILES for 4-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide is CN(C(=O)c1ccc2c(c1)C(NC(=O)c1c(Cl)cccc1C(F)(F)F)CCO2)C1CCN(c2ccncc2)CC1.
What is the InChIKey of 4-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide?
The InChIKey is FSFXQHDRFVZSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N4O3/c1-36(19-9-14-37(15-10-19)20-7-12-34-13-8-20)28(39)18-5-6-25-21(17-18)24(11-16-40-25)35-27(38)26-22(29(31,32)33)3-2-4-23(26)30/h2-8,12-13,17,19,24H,9-11,14-16H2,1H3,(H,35,38).
What are the key properties of 4-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide?
4-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 573.02 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-N-methyl-N-(1-pyridin-4-ylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 66798236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).