(2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide

C25H32Cl2N4O2 — CID 508925

IUPAC(2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
SMILESCC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)NCC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C25H32Cl2N4O2/c1-17(2)23(30-25(33)29-20-6-4-3-5-7-20)24(32)28-15-18-10-12-31(13-11-18)16-19-8-9-21(26)22(27)14-19/h3-9,14,17-18,23H,10-13,15-16H2,1-2H3,(H,28,32)(H2,29,30,33)/t23-/m0/s1
InChIKeyWLDCQQZWODKPBJ-QHCPKHFHSA-N
MW491.46 g/mol
LogP5.17
Rot. Bonds8

About (2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide

(2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (PubChem CID 508925) has the molecular formula C25H32Cl2N4O2 and a molecular weight of 491.46 g/mol. Its IUPAC name is (2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
PubChem CID508925
Molecular FormulaC25H32Cl2N4O2
Molecular Weight491.46 g/mol
Exact Mass490.19
IUPAC Name(2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
SMILESCC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)NCC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C25H32Cl2N4O2/c1-17(2)23(30-25(33)29-20-6-4-3-5-7-20)24(32)28-15-18-10-12-31(13-11-18)16-19-8-9-21(26)22(27)14-19/h3-9,14,17-18,23H,10-13,15-16H2,1-2H3,(H,28,32)(H2,29,30,33)/t23-/m0/s1
InChIKeyWLDCQQZWODKPBJ-QHCPKHFHSA-N
XLogP5.17
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.46
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
The IUPAC name of (2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (CID 508925) is (2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide.
What is the SMILES notation for (2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
The canonical SMILES for (2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide is CC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)NCC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
The InChIKey is WLDCQQZWODKPBJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H32Cl2N4O2/c1-17(2)23(30-25(33)29-20-6-4-3-5-7-20)24(32)28-15-18-10-12-31(13-11-18)16-19-8-9-21(26)22(27)14-19/h3-9,14,17-18,23H,10-13,15-16H2,1-2H3,(H,28,32)(H2,29,30,33)/t23-/m0/s1.
What are the key properties of (2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
(2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide has a molecular weight of 491.46 g/mol, XLogP of 5.17, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide is sourced from PubChem (CID 508925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).