2-chloro-N-[(4R)-6-(8-pyridin-4-yloxy-2,8-diazaspiro[4.5]decane-2-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]benzamide

C31H30ClF3N4O4 — CID 159872929

IUPAC2-chloro-N-[(4R)-6-(8-pyridin-4-yloxy-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(Oc5ccncc5)CC4)C3)cc21)c1ccccc1Cl
InChIInChI=1S/C31H30ClF3N4O4/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)38-13-8-30(19-38)9-14-39(15-10-30)43-20-5-11-36-12-6-20/h1-6,11-12,17-18,26H,7-10,13-16,19H2,(H,37,40)/t26-/m1/s1
InChIKeyNSNQHJFYELGMJI-AREMUKBSSA-N
MW615.05 g/mol
LogP5.93
Rot. Bonds5

About 2-chloro-N-[(4R)-6-(8-pyridin-4-yloxy-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-yloxy-2,8-diazaspiro[4.5]decane-2-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]benzamide (PubChem CID 159872929) has the molecular formula C31H30ClF3N4O4 and a molecular weight of 615.05 g/mol. Its IUPAC name is 2-chloro-N-[(4R)-6-(8-pyridin-4-yloxy-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-yloxy-2,8-diazaspiro[4.5]decane-2-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]benzamide
PubChem CID159872929
Molecular FormulaC31H30ClF3N4O4
Molecular Weight615.05 g/mol
Exact Mass614.19
IUPAC Name2-chloro-N-[(4R)-6-(8-pyridin-4-yloxy-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(Oc5ccncc5)CC4)C3)cc21)c1ccccc1Cl
InChIInChI=1S/C31H30ClF3N4O4/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)38-13-8-30(19-38)9-14-39(15-10-30)43-20-5-11-36-12-6-20/h1-6,11-12,17-18,26H,7-10,13-16,19H2,(H,37,40)/t26-/m1/s1
InChIKeyNSNQHJFYELGMJI-AREMUKBSSA-N
XLogP5.93
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.05
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-chloro-N-[(4R)-6-(8-pyridin-4-yloxy-2,8-diazaspiro[4.5]decane-2-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4R)-6-(8-pyridin-4-yloxy-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-yloxy-2,8-diazaspiro[4.5]decane-2-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]benzamide (CID 159872929) is 2-chloro-N-[(4R)-6-(8-pyridin-4-yloxy-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-yloxy-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-yloxy-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(Oc5ccncc5)CC4)C3)cc21)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[(4R)-6-(8-pyridin-4-yloxy-2,8-diazaspiro[4.5]decane-2-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]benzamide?
The InChIKey is NSNQHJFYELGMJI-AREMUKBSSA-N. The full InChI is InChI=1S/C31H30ClF3N4O4/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)38-13-8-30(19-38)9-14-39(15-10-30)43-20-5-11-36-12-6-20/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-yloxy-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-yloxy-2,8-diazaspiro[4.5]decane-2-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]benzamide has a molecular weight of 615.05 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4R)-6-(8-pyridin-4-yloxy-2,8-diazaspiro[4.5]decane-2-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]benzamide is sourced from PubChem (CID 159872929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).