N,N-diethyl-1-[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]piperidine-3-carboxamide

C34H41FN4O5 — CID 70641235

IUPACN,N-diethyl-1-[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]piperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(CC(=O)N[C@@H](COCc2ccccc2)C(=O)Nc2ccc(Oc3ccc(F)cc3)cc2)C1
InChIInChI=1S/C34H41FN4O5/c1-3-39(4-2)34(42)26-11-8-20-38(21-26)22-32(40)37-31(24-43-23-25-9-6-5-7-10-25)33(41)36-28-14-18-30(19-15-28)44-29-16-12-27(35)13-17-29/h5-7,9-10,12-19,26,31H,3-4,8,11,20-24H2,1-2H3,(H,36,41)(H,37,40)/t26?,31-/m0/s1
InChIKeyMDNJWSMSSIABPS-VXPBITRUSA-N
MW604.72 g/mol
LogP4.84
Rot. Bonds14

About N,N-diethyl-1-[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]piperidine-3-carboxamide

N,N-diethyl-1-[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]piperidine-3-carboxamide (PubChem CID 70641235) has the molecular formula C34H41FN4O5 and a molecular weight of 604.72 g/mol. Its IUPAC name is N,N-diethyl-1-[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-1-[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]piperidine-3-carboxamide
PubChem CID70641235
Molecular FormulaC34H41FN4O5
Molecular Weight604.72 g/mol
Exact Mass604.31
IUPAC NameN,N-diethyl-1-[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]piperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(CC(=O)N[C@@H](COCc2ccccc2)C(=O)Nc2ccc(Oc3ccc(F)cc3)cc2)C1
InChIInChI=1S/C34H41FN4O5/c1-3-39(4-2)34(42)26-11-8-20-38(21-26)22-32(40)37-31(24-43-23-25-9-6-5-7-10-25)33(41)36-28-14-18-30(19-15-28)44-29-16-12-27(35)13-17-29/h5-7,9-10,12-19,26,31H,3-4,8,11,20-24H2,1-2H3,(H,36,41)(H,37,40)/t26?,31-/m0/s1
InChIKeyMDNJWSMSSIABPS-VXPBITRUSA-N
XLogP4.84
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.72
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]piperidine-3-carboxamide?
The IUPAC name of N,N-diethyl-1-[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]piperidine-3-carboxamide (CID 70641235) is N,N-diethyl-1-[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]piperidine-3-carboxamide.
What is the SMILES notation for N,N-diethyl-1-[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]piperidine-3-carboxamide?
The canonical SMILES for N,N-diethyl-1-[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]piperidine-3-carboxamide is CCN(CC)C(=O)C1CCCN(CC(=O)N[C@@H](COCc2ccccc2)C(=O)Nc2ccc(Oc3ccc(F)cc3)cc2)C1.
What is the InChIKey of N,N-diethyl-1-[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]piperidine-3-carboxamide?
The InChIKey is MDNJWSMSSIABPS-VXPBITRUSA-N. The full InChI is InChI=1S/C34H41FN4O5/c1-3-39(4-2)34(42)26-11-8-20-38(21-26)22-32(40)37-31(24-43-23-25-9-6-5-7-10-25)33(41)36-28-14-18-30(19-15-28)44-29-16-12-27(35)13-17-29/h5-7,9-10,12-19,26,31H,3-4,8,11,20-24H2,1-2H3,(H,36,41)(H,37,40)/t26?,31-/m0/s1.
What are the key properties of N,N-diethyl-1-[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]piperidine-3-carboxamide?
N,N-diethyl-1-[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]piperidine-3-carboxamide has a molecular weight of 604.72 g/mol, XLogP of 4.84, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]piperidine-3-carboxamide is sourced from PubChem (CID 70641235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).