benzyl 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(oxan-4-ylamino)cyclopentyl]-4-hydroxypiperidine-1-carboxylate

C33H39F6N3O5 — CID 10462128

IUPACbenzyl 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(oxan-4-ylamino)cyclopentyl]-4-hydroxypiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(O)(C2(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC(NC3CCOCC3)C2)CC1
InChIInChI=1S/C33H39F6N3O5/c34-32(35,36)24-16-23(17-25(18-24)33(37,38)39)20-40-28(43)30(9-6-27(19-30)41-26-7-14-46-15-8-26)31(45)10-12-42(13-11-31)29(44)47-21-22-4-2-1-3-5-22/h1-5,16-18,26-27,41,45H,6-15,19-21H2,(H,40,43)
InChIKeyAXSCAOKQOKTSPB-UHFFFAOYSA-N
MW671.68 g/mol
LogP5.81
Rot. Bonds8

About benzyl 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(oxan-4-ylamino)cyclopentyl]-4-hydroxypiperidine-1-carboxylate

benzyl 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(oxan-4-ylamino)cyclopentyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 10462128) has the molecular formula C33H39F6N3O5 and a molecular weight of 671.68 g/mol. Its IUPAC name is benzyl 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(oxan-4-ylamino)cyclopentyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(oxan-4-ylamino)cyclopentyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID10462128
Molecular FormulaC33H39F6N3O5
Molecular Weight671.68 g/mol
Exact Mass671.28
IUPAC Namebenzyl 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(oxan-4-ylamino)cyclopentyl]-4-hydroxypiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(O)(C2(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC(NC3CCOCC3)C2)CC1
InChIInChI=1S/C33H39F6N3O5/c34-32(35,36)24-16-23(17-25(18-24)33(37,38)39)20-40-28(43)30(9-6-27(19-30)41-26-7-14-46-15-8-26)31(45)10-12-42(13-11-31)29(44)47-21-22-4-2-1-3-5-22/h1-5,16-18,26-27,41,45H,6-15,19-21H2,(H,40,43)
InChIKeyAXSCAOKQOKTSPB-UHFFFAOYSA-N
XLogP5.81
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.68
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyl-3-(oxan-4-ylamino)cyclopentane-1-carboxamide
CID 58654164
N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-methylsulfonyl-3-(oxan-4-ylamino)cyclopentane-1-carboxamide
CID 70995797
benzyl 4-benzyl-4-(benzylcarbamoyl)piperidine-1-carboxylate
CID 23600667
1-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[methyl(oxan-4-yl)amino]cyclopentane-1-carboxamide
CID 10053078
trans-(1S,3R)-3-[(3-benzyloxan-4-yl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide
CID 59734987
(1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)cyclopentane-1-carboxamide
CID 142976792
benzyl 4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate
CID 108563054
benzyl 1-butan-2-yl-3-(oxan-4-ylamino)cyclopentane-1-carboxylate
CID 142892378
4-O-benzyl 1-O-[2-(oxan-4-yloxy)ethyl] piperazine-1,4-dicarboxylate
CID 58495785
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methyl-1-(oxan-4-ylmethyl)piperidine-4-carboxamide
CID 24956565
trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[(2R,4R)-2-methyloxan-4-yl]amino]-1-propan-2-ylcyclopentane-1-carboxamide
CID 165366480
ethyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]propanoate;trans-benzyl (1S,3R)-3-(benzhydrylideneamino)-1-(1-ethoxy-1-oxopropan-2-yl)cyclopentane-1-carboxylate
CID 162244115

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(oxan-4-ylamino)cyclopentyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(oxan-4-ylamino)cyclopentyl]-4-hydroxypiperidine-1-carboxylate (CID 10462128) is benzyl 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(oxan-4-ylamino)cyclopentyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(oxan-4-ylamino)cyclopentyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(oxan-4-ylamino)cyclopentyl]-4-hydroxypiperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(O)(C2(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC(NC3CCOCC3)C2)CC1.
What is the InChIKey of benzyl 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(oxan-4-ylamino)cyclopentyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is AXSCAOKQOKTSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F6N3O5/c34-32(35,36)24-16-23(17-25(18-24)33(37,38)39)20-40-28(43)30(9-6-27(19-30)41-26-7-14-46-15-8-26)31(45)10-12-42(13-11-31)29(44)47-21-22-4-2-1-3-5-22/h1-5,16-18,26-27,41,45H,6-15,19-21H2,(H,40,43).
What are the key properties of benzyl 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(oxan-4-ylamino)cyclopentyl]-4-hydroxypiperidine-1-carboxylate?
benzyl 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(oxan-4-ylamino)cyclopentyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 671.68 g/mol, XLogP of 5.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(oxan-4-ylamino)cyclopentyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 10462128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).