(2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cyclohexyl-2-(3,5-difluorophenyl)acetamide

C30H30Cl2F2N2O — CID 68585436

IUPAC(2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cyclohexyl-2-(3,5-difluorophenyl)acetamide
SMILESO=C(NC1CCCCC1)[C@H](c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C30H30Cl2F2N2O/c31-23-10-6-19(7-11-23)29(20-8-12-24(32)13-9-20)36-17-22(18-36)28(21-14-25(33)16-26(34)15-21)30(37)35-27-4-2-1-3-5-27/h6-16,22,27-29H,1-5,17-18H2,(H,35,37)/t28-/m1/s1
InChIKeyHVPPNCDSPWPNCQ-MUUNZHRXSA-N
MW543.49 g/mol
LogP7.53
Rot. Bonds7

About (2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cyclohexyl-2-(3,5-difluorophenyl)acetamide

(2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cyclohexyl-2-(3,5-difluorophenyl)acetamide (PubChem CID 68585436) has the molecular formula C30H30Cl2F2N2O and a molecular weight of 543.49 g/mol. Its IUPAC name is (2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cyclohexyl-2-(3,5-difluorophenyl)acetamide.

Molecular Properties

Compound Name(2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cyclohexyl-2-(3,5-difluorophenyl)acetamide
PubChem CID68585436
Molecular FormulaC30H30Cl2F2N2O
Molecular Weight543.49 g/mol
Exact Mass542.17
IUPAC Name(2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cyclohexyl-2-(3,5-difluorophenyl)acetamide
SMILESO=C(NC1CCCCC1)[C@H](c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C30H30Cl2F2N2O/c31-23-10-6-19(7-11-23)29(20-8-12-24(32)13-9-20)36-17-22(18-36)28(21-14-25(33)16-26(34)15-21)30(37)35-27-4-2-1-3-5-27/h6-16,22,27-29H,1-5,17-18H2,(H,35,37)/t28-/m1/s1
InChIKeyHVPPNCDSPWPNCQ-MUUNZHRXSA-N
XLogP7.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.49
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cyclohexyl-2-(3,5-difluorophenyl)acetamide?
The IUPAC name of (2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cyclohexyl-2-(3,5-difluorophenyl)acetamide (CID 68585436) is (2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cyclohexyl-2-(3,5-difluorophenyl)acetamide.
What is the SMILES notation for (2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cyclohexyl-2-(3,5-difluorophenyl)acetamide?
The canonical SMILES for (2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cyclohexyl-2-(3,5-difluorophenyl)acetamide is O=C(NC1CCCCC1)[C@H](c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of (2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cyclohexyl-2-(3,5-difluorophenyl)acetamide?
The InChIKey is HVPPNCDSPWPNCQ-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H30Cl2F2N2O/c31-23-10-6-19(7-11-23)29(20-8-12-24(32)13-9-20)36-17-22(18-36)28(21-14-25(33)16-26(34)15-21)30(37)35-27-4-2-1-3-5-27/h6-16,22,27-29H,1-5,17-18H2,(H,35,37)/t28-/m1/s1.
What are the key properties of (2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cyclohexyl-2-(3,5-difluorophenyl)acetamide?
(2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cyclohexyl-2-(3,5-difluorophenyl)acetamide has a molecular weight of 543.49 g/mol, XLogP of 7.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-cyclohexyl-2-(3,5-difluorophenyl)acetamide is sourced from PubChem (CID 68585436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).