1-(3,4-dichlorophenyl)-N-methyl-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(1R)-1-phenylethyl]cyclopropane-1-carboxamide

C34H39Cl2N3O2 — CID 142777813

IUPAC1-(3,4-dichlorophenyl)-N-methyl-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(1R)-1-phenylethyl]cyclopropane-1-carboxamide
SMILESCC(=O)CNC1(c2ccccc2)CCN(CC2CC2(C(=O)N(C)[C@H](C)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C34H39Cl2N3O2/c1-24(40)22-37-33(27-12-8-5-9-13-27)16-18-39(19-17-33)23-29-21-34(29,28-14-15-30(35)31(36)20-28)32(41)38(3)25(2)26-10-6-4-7-11-26/h4-15,20,25,29,37H,16-19,21-23H2,1-3H3/t25-,29?,34?/m1/s1
InChIKeyXUKDQLKWZLIVSY-XIDDENBHSA-N
MW592.61 g/mol
LogP6.64
Rot. Bonds10

About 1-(3,4-dichlorophenyl)-N-methyl-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(1R)-1-phenylethyl]cyclopropane-1-carboxamide

1-(3,4-dichlorophenyl)-N-methyl-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(1R)-1-phenylethyl]cyclopropane-1-carboxamide (PubChem CID 142777813) has the molecular formula C34H39Cl2N3O2 and a molecular weight of 592.61 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-N-methyl-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(1R)-1-phenylethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-N-methyl-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(1R)-1-phenylethyl]cyclopropane-1-carboxamide
PubChem CID142777813
Molecular FormulaC34H39Cl2N3O2
Molecular Weight592.61 g/mol
Exact Mass591.24
IUPAC Name1-(3,4-dichlorophenyl)-N-methyl-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(1R)-1-phenylethyl]cyclopropane-1-carboxamide
SMILESCC(=O)CNC1(c2ccccc2)CCN(CC2CC2(C(=O)N(C)[C@H](C)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C34H39Cl2N3O2/c1-24(40)22-37-33(27-12-8-5-9-13-27)16-18-39(19-17-33)23-29-21-34(29,28-14-15-30(35)31(36)20-28)32(41)38(3)25(2)26-10-6-4-7-11-26/h4-15,20,25,29,37H,16-19,21-23H2,1-3H3/t25-,29?,34?/m1/s1
InChIKeyXUKDQLKWZLIVSY-XIDDENBHSA-N
XLogP6.64
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.61
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-N-methyl-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(1R)-1-phenylethyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(3,4-dichlorophenyl)-N-methyl-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(1R)-1-phenylethyl]cyclopropane-1-carboxamide (CID 142777813) is 1-(3,4-dichlorophenyl)-N-methyl-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(1R)-1-phenylethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-N-methyl-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(1R)-1-phenylethyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(3,4-dichlorophenyl)-N-methyl-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(1R)-1-phenylethyl]cyclopropane-1-carboxamide is CC(=O)CNC1(c2ccccc2)CCN(CC2CC2(C(=O)N(C)[C@H](C)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-N-methyl-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(1R)-1-phenylethyl]cyclopropane-1-carboxamide?
The InChIKey is XUKDQLKWZLIVSY-XIDDENBHSA-N. The full InChI is InChI=1S/C34H39Cl2N3O2/c1-24(40)22-37-33(27-12-8-5-9-13-27)16-18-39(19-17-33)23-29-21-34(29,28-14-15-30(35)31(36)20-28)32(41)38(3)25(2)26-10-6-4-7-11-26/h4-15,20,25,29,37H,16-19,21-23H2,1-3H3/t25-,29?,34?/m1/s1.
What are the key properties of 1-(3,4-dichlorophenyl)-N-methyl-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(1R)-1-phenylethyl]cyclopropane-1-carboxamide?
1-(3,4-dichlorophenyl)-N-methyl-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(1R)-1-phenylethyl]cyclopropane-1-carboxamide has a molecular weight of 592.61 g/mol, XLogP of 6.64, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-N-methyl-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(1R)-1-phenylethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 142777813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).