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

C31H30ClF3N4O3 — CID 59505484

IUPAC2-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
SMILESO=C(N[C@@H]1CCOc2cc(C(F)(F)F)c(C(=O)N3CCC4(CCN(c5ccncc5)CC4)C3)cc21)c1ccccc1Cl
InChIInChI=1S/C31H30ClF3N4O3/c32-25-4-2-1-3-21(25)28(40)37-26-7-16-42-27-18-24(31(33,34)35)22(17-23(26)27)29(41)39-15-10-30(19-39)8-13-38(14-9-30)20-5-11-36-12-6-20/h1-6,11-12,17-18,26H,7-10,13-16,19H2,(H,37,40)/t26-/m1/s1
InChIKeyUPPUYHCVVRXZRE-AREMUKBSSA-N
MW599.05 g/mol
LogP6.14
Rot. Bonds4

About 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

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 (PubChem CID 59505484) has the molecular formula C31H30ClF3N4O3 and a molecular weight of 599.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID59505484
Molecular FormulaC31H30ClF3N4O3
Molecular Weight599.05 g/mol
Exact Mass598.20
IUPAC Name2-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
SMILESO=C(N[C@@H]1CCOc2cc(C(F)(F)F)c(C(=O)N3CCC4(CCN(c5ccncc5)CC4)C3)cc21)c1ccccc1Cl
InChIInChI=1S/C31H30ClF3N4O3/c32-25-4-2-1-3-21(25)28(40)37-26-7-16-42-27-18-24(31(33,34)35)22(17-23(26)27)29(41)39-15-10-30(19-39)8-13-38(14-9-30)20-5-11-36-12-6-20/h1-6,11-12,17-18,26H,7-10,13-16,19H2,(H,37,40)/t26-/m1/s1
InChIKeyUPPUYHCVVRXZRE-AREMUKBSSA-N
XLogP6.14
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.05
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

(4R)-4-[(2-chlorobenzoyl)amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromene-6-carboxylic acid
CID 59505558
2-chloro-N-[(1S)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 46936088
2-chloro-N-[(1R)-7-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 46936041
2-chloro-N-[(1R)-4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 59505284
2-chloro-N-[(1R)-6-(7-pyridin-4-yl-2,7-diazaspiro[3.5]nonane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 59505289
4-fluoro-N-[6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)benzamide
CID 66700738
2-chloro-N-[(1R)-4-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide
CID 59505724
2-fluoro-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 66701032
2-methyl-N-[(1R)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethoxy)benzamide
CID 59505749
2-chloro-N-cyclopropyl-N-[6-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 66700550
[(1S)-1-(8-chloro-2,4-dihydro-1,3-benzoxazin-3-yl)-2,3-dihydro-1H-inden-4-yl]-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone
CID 70846854
2-(trifluoromethyl)-N-[6-[9-[4-(trifluoromethyl)phenyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
CID 87114985

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(N[C@@H]1CCOc2cc(C(F)(F)F)c(C(=O)N3CCC4(CCN(c5ccncc5)CC4)C3)cc21)c1ccccc1Cl.
What is the InChIKey of 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?
The InChIKey is UPPUYHCVVRXZRE-AREMUKBSSA-N. The full InChI is InChI=1S/C31H30ClF3N4O3/c32-25-4-2-1-3-21(25)28(40)37-26-7-16-42-27-18-24(31(33,34)35)22(17-23(26)27)29(41)39-15-10-30(19-39)8-13-38(14-9-30)20-5-11-36-12-6-20/h1-6,11-12,17-18,26H,7-10,13-16,19H2,(H,37,40)/t26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 599.05 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59505484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).