cis-(1S,2R)-N-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-ethyl-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C27H33N3O2 — CID 95769813

IUPACcis-(1S,2R)-N-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-ethyl-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCCN(Cc1cc(C)c(OCc2cccc(C)c2)c(C)c1)C(=O)[C@H]1C[C@H]1c1cnn(C)c1
InChIInChI=1S/C27H33N3O2/c1-6-30(27(31)25-13-24(25)23-14-28-29(5)16-23)15-22-11-19(3)26(20(4)12-22)32-17-21-9-7-8-18(2)10-21/h7-12,14,16,24-25H,6,13,15,17H2,1-5H3/t24-,25-/m0/s1
InChIKeyUCUDLEVPXNFKND-DQEYMECFSA-N
MW431.58 g/mol
LogP5.08
Rot. Bonds8

About cis-(1S,2R)-N-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-ethyl-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

cis-(1S,2R)-N-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-ethyl-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 95769813) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is cis-(1S,2R)-N-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-ethyl-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-ethyl-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID95769813
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Namecis-(1S,2R)-N-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-ethyl-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCCN(Cc1cc(C)c(OCc2cccc(C)c2)c(C)c1)C(=O)[C@H]1C[C@H]1c1cnn(C)c1
InChIInChI=1S/C27H33N3O2/c1-6-30(27(31)25-13-24(25)23-14-28-29(5)16-23)15-22-11-19(3)26(20(4)12-22)32-17-21-9-7-8-18(2)10-21/h7-12,14,16,24-25H,6,13,15,17H2,1-5H3/t24-,25-/m0/s1
InChIKeyUCUDLEVPXNFKND-DQEYMECFSA-N
XLogP5.08
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-ethyl-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-ethyl-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 95769813) is cis-(1S,2R)-N-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-ethyl-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-ethyl-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-ethyl-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is CCN(Cc1cc(C)c(OCc2cccc(C)c2)c(C)c1)C(=O)[C@H]1C[C@H]1c1cnn(C)c1.
What is the InChIKey of cis-(1S,2R)-N-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-ethyl-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is UCUDLEVPXNFKND-DQEYMECFSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-6-30(27(31)25-13-24(25)23-14-28-29(5)16-23)15-22-11-19(3)26(20(4)12-22)32-17-21-9-7-8-18(2)10-21/h7-12,14,16,24-25H,6,13,15,17H2,1-5H3/t24-,25-/m0/s1.
What are the key properties of cis-(1S,2R)-N-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-ethyl-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
cis-(1S,2R)-N-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-ethyl-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 431.58 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-ethyl-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 95769813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).