9-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

C34H35F6N3O3S — CID 11707369

IUPAC9-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1OC2(CCN1Cc1ccsc1)CCN(C1CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccccc3)C1)CC2
InChIInChI=1S/C34H35F6N3O3S/c35-33(36,37)26-17-25(18-27(19-26)34(38,39)40)30(44)43-11-6-28(20-29(43)16-23-4-2-1-3-5-23)41-12-8-32(9-13-41)10-14-42(31(45)46-32)21-24-7-15-47-22-24/h1-5,7,15,17-19,22,28-29H,6,8-14,16,20-21H2/t28?,29-/m1/s1
InChIKeyYDCPYHMFWUSDTF-YPJJGMIRSA-N
MW679.73 g/mol
LogP7.88
Rot. Bonds6

About 9-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

9-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 11707369) has the molecular formula C34H35F6N3O3S and a molecular weight of 679.73 g/mol. Its IUPAC name is 9-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID11707369
Molecular FormulaC34H35F6N3O3S
Molecular Weight679.73 g/mol
Exact Mass679.23
IUPAC Name9-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1OC2(CCN1Cc1ccsc1)CCN(C1CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccccc3)C1)CC2
InChIInChI=1S/C34H35F6N3O3S/c35-33(36,37)26-17-25(18-27(19-26)34(38,39)40)30(44)43-11-6-28(20-29(43)16-23-4-2-1-3-5-23)41-12-8-32(9-13-41)10-14-42(31(45)46-32)21-24-7-15-47-22-24/h1-5,7,15,17-19,22,28-29H,6,8-14,16,20-21H2/t28?,29-/m1/s1
InChIKeyYDCPYHMFWUSDTF-YPJJGMIRSA-N
XLogP7.88
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.73
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one with MolForge

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Related Compounds

9-benzyl-3-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;sulfane
CID 157431090
[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-thiophen-3-ylmethanone
CID 10462049
[3-[4-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-cyclopropylmethanone
CID 87732689
[2-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-2,8-diazaspiro[4.5]decan-8-yl]-(furan-3-yl)methanone
CID 87502508
[2-benzyl-4-[4-[1-(4,5-dihydroimidazole-1-carbonyl)piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 154541470
[4-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 10009960
[(2R)-2-benzyl-4-[4-(1-thiophen-2-ylsulfonylazetidin-3-yl)piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 87732570
[3,5-bis(trifluoromethyl)phenyl]-[(2R,4S)-4-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone
CID 22947889
[2-benzyl-4-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]methanone
CID 142881678
[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 10326939
1-[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 58603183
[3-[4-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-pyridin-3-ylmethanone
CID 87733330

Frequently Asked Questions

What is the IUPAC name of 9-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 9-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 11707369) is 9-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is O=C1OC2(CCN1Cc1ccsc1)CCN(C1CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccccc3)C1)CC2.
What is the InChIKey of 9-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is YDCPYHMFWUSDTF-YPJJGMIRSA-N. The full InChI is InChI=1S/C34H35F6N3O3S/c35-33(36,37)26-17-25(18-27(19-26)34(38,39)40)30(44)43-11-6-28(20-29(43)16-23-4-2-1-3-5-23)41-12-8-32(9-13-41)10-14-42(31(45)46-32)21-24-7-15-47-22-24/h1-5,7,15,17-19,22,28-29H,6,8-14,16,20-21H2/t28?,29-/m1/s1.
What are the key properties of 9-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
9-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 679.73 g/mol, XLogP of 7.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 11707369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).