1-(4-benzylpiperidin-1-yl)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]urea

C34H34F6N4O2 — CID 57276603

IUPAC1-(4-benzylpiperidin-1-yl)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]urea
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C34H34F6N4O2/c35-33(36,37)26-17-24(18-27(20-26)34(38,39)40)10-11-31(45)30(19-25-21-41-29-9-5-4-8-28(25)29)42-32(46)43-44-14-12-23(13-15-44)16-22-6-2-1-3-7-22/h1-9,17-18,20-21,23,30,41H,10-16,19H2,(H2,42,43,46)
InChIKeyZSFRRHYZUZTDPY-UHFFFAOYSA-N
MW644.66 g/mol
LogP7.49
Rot. Bonds10

About 1-(4-benzylpiperidin-1-yl)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]urea

1-(4-benzylpiperidin-1-yl)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]urea (PubChem CID 57276603) has the molecular formula C34H34F6N4O2 and a molecular weight of 644.66 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]urea.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]urea
PubChem CID57276603
Molecular FormulaC34H34F6N4O2
Molecular Weight644.66 g/mol
Exact Mass644.26
IUPAC Name1-(4-benzylpiperidin-1-yl)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]urea
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C34H34F6N4O2/c35-33(36,37)26-17-24(18-27(20-26)34(38,39)40)10-11-31(45)30(19-25-21-41-29-9-5-4-8-28(25)29)42-32(46)43-44-14-12-23(13-15-44)16-22-6-2-1-3-7-22/h1-9,17-18,20-21,23,30,41H,10-16,19H2,(H2,42,43,46)
InChIKeyZSFRRHYZUZTDPY-UHFFFAOYSA-N
XLogP7.49
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.66
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-3-piperidin-1-ylpropanamide
CID 15238192
2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]carbamoyl]benzoic acid
CID 22905854
N-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-4-(dimethylamino)butanamide
CID 10347274
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide
CID 19003159
2-amino-N-[1-(4-benzylpiperidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 21222126
2-(benzylcarbamoylamino)-N-cyclopropyl-3-(1H-indol-3-yl)propanamide
CID 110625943
[(2R)-4-benzyl-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 54406912
(2S)-3-(1H-indol-3-yl)-2-(3-phenylpropanoylamino)-N-propan-2-ylpropanamide
CID 110286296
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-cyclopropyl-3,5-bis(trifluoromethyl)benzamide
CID 42772097
(2S)-2-(cyclopropylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 61187372
3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 68812625
3-(1H-indol-3-yl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid
CID 16771664

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]urea?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]urea (CID 57276603) is 1-(4-benzylpiperidin-1-yl)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]urea.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]urea?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]urea is O=C(NC(Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]urea?
The InChIKey is ZSFRRHYZUZTDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F6N4O2/c35-33(36,37)26-17-24(18-27(20-26)34(38,39)40)10-11-31(45)30(19-25-21-41-29-9-5-4-8-28(25)29)42-32(46)43-44-14-12-23(13-15-44)16-22-6-2-1-3-7-22/h1-9,17-18,20-21,23,30,41H,10-16,19H2,(H2,42,43,46).
What are the key properties of 1-(4-benzylpiperidin-1-yl)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]urea?
1-(4-benzylpiperidin-1-yl)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]urea has a molecular weight of 644.66 g/mol, XLogP of 7.49, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-3-[5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]urea is sourced from PubChem (CID 57276603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).