3-tert-butyl-N-[2-[[(3R)-1-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide

C29H40N4O2 — CID 67004653

IUPAC3-tert-butyl-N-[2-[[(3R)-1-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide
SMILESCc1cccc(N2CCC(N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(C)(C)C)c4)C3)CC2)c1
InChIInChI=1S/C29H40N4O2/c1-21-7-5-10-26(17-21)32-15-12-25(13-16-32)33-14-11-24(20-33)31-27(34)19-30-28(35)22-8-6-9-23(18-22)29(2,3)4/h5-10,17-18,24-25H,11-16,19-20H2,1-4H3,(H,30,35)(H,31,34)/t24-/m1/s1
InChIKeyLLWJNFSLYKJHQN-XMMPIXPASA-N
MW476.67 g/mol
LogP3.88
Rot. Bonds6

About 3-tert-butyl-N-[2-[[(3R)-1-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide

3-tert-butyl-N-[2-[[(3R)-1-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide (PubChem CID 67004653) has the molecular formula C29H40N4O2 and a molecular weight of 476.67 g/mol. Its IUPAC name is 3-tert-butyl-N-[2-[[(3R)-1-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-tert-butyl-N-[2-[[(3R)-1-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide
PubChem CID67004653
Molecular FormulaC29H40N4O2
Molecular Weight476.67 g/mol
Exact Mass476.32
IUPAC Name3-tert-butyl-N-[2-[[(3R)-1-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide
SMILESCc1cccc(N2CCC(N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(C)(C)C)c4)C3)CC2)c1
InChIInChI=1S/C29H40N4O2/c1-21-7-5-10-26(17-21)32-15-12-25(13-16-32)33-14-11-24(20-33)31-27(34)19-30-28(35)22-8-6-9-23(18-22)29(2,3)4/h5-10,17-18,24-25H,11-16,19-20H2,1-4H3,(H,30,35)(H,31,34)/t24-/m1/s1
InChIKeyLLWJNFSLYKJHQN-XMMPIXPASA-N
XLogP3.88
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.67
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 59150588
N-[2-[[(3R)-1-[1-[4-fluoro-3-(iodomethyl)phenyl]piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 89357815
N-[2-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
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N-[2-[[(3R)-1-[1-[4-(diethylcarbamoyl)phenyl]azepan-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 59150718
N-[2-[[(3R)-1-[1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]azepan-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 68570723
N-[2-[[1-[4-hydroxy-4-(6-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69365684
N-[2-[[(3R)-1-[1-[4-(morpholine-4-carbonyl)phenyl]pyrrolidin-3-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 16666599
N-(1-cyclopropylpyrrolidin-3-yl)-3-methylbenzamide
CID 47938718
N-[(3R)-1-[1-[3-(3-methylphenyl)phenyl]piperidin-4-yl]pyrrolidin-3-yl]acetamide
CID 30897505
N-[2-[[(3R)-1-[4-hydroxy-4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787544
N-[2-oxo-2-[[(3R)-1-[4-(2H-1,3-thiazol-3-yl)cyclohexyl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 141259343
N-[2-oxo-2-[[1-[(4R)-1-quinolin-2-ylazepan-4-yl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 59150700

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[2-[[(3R)-1-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 3-tert-butyl-N-[2-[[(3R)-1-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide (CID 67004653) is 3-tert-butyl-N-[2-[[(3R)-1-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-tert-butyl-N-[2-[[(3R)-1-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 3-tert-butyl-N-[2-[[(3R)-1-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide is Cc1cccc(N2CCC(N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(C)(C)C)c4)C3)CC2)c1.
What is the InChIKey of 3-tert-butyl-N-[2-[[(3R)-1-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide?
The InChIKey is LLWJNFSLYKJHQN-XMMPIXPASA-N. The full InChI is InChI=1S/C29H40N4O2/c1-21-7-5-10-26(17-21)32-15-12-25(13-16-32)33-14-11-24(20-33)31-27(34)19-30-28(35)22-8-6-9-23(18-22)29(2,3)4/h5-10,17-18,24-25H,11-16,19-20H2,1-4H3,(H,30,35)(H,31,34)/t24-/m1/s1.
What are the key properties of 3-tert-butyl-N-[2-[[(3R)-1-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide?
3-tert-butyl-N-[2-[[(3R)-1-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide has a molecular weight of 476.67 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[2-[[(3R)-1-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 67004653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).