cis-(1S,2R)-1-(3,4-difluorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid

C28H32F2N2O3 — CID 68771397

IUPACcis-(1S,2R)-1-(3,4-difluorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(N1CCCCC1)C1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C28H32F2N2O3/c29-23-10-9-21(17-24(23)30)28(26(34)35)18-22(28)19-31-15-11-27(12-16-31,20-7-3-1-4-8-20)25(33)32-13-5-2-6-14-32/h1,3-4,7-10,17,22H,2,5-6,11-16,18-19H2,(H,34,35)/t22-,28+/m0/s1
InChIKeyDEAZRPVZUXSBKS-RBISFHTESA-N
MW482.57 g/mol
LogP4.35
Rot. Bonds6

About cis-(1S,2R)-1-(3,4-difluorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid

cis-(1S,2R)-1-(3,4-difluorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 68771397) has the molecular formula C28H32F2N2O3 and a molecular weight of 482.57 g/mol. Its IUPAC name is cis-(1S,2R)-1-(3,4-difluorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-1-(3,4-difluorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID68771397
Molecular FormulaC28H32F2N2O3
Molecular Weight482.57 g/mol
Exact Mass482.24
IUPAC Namecis-(1S,2R)-1-(3,4-difluorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(N1CCCCC1)C1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C28H32F2N2O3/c29-23-10-9-21(17-24(23)30)28(26(34)35)18-22(28)19-31-15-11-27(12-16-31,20-7-3-1-4-8-20)25(33)32-13-5-2-6-14-32/h1,3-4,7-10,17,22H,2,5-6,11-16,18-19H2,(H,34,35)/t22-,28+/m0/s1
InChIKeyDEAZRPVZUXSBKS-RBISFHTESA-N
XLogP4.35
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-1-(3,4-difluorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-1-(3,4-difluorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid (CID 68771397) is cis-(1S,2R)-1-(3,4-difluorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-1-(3,4-difluorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-1-(3,4-difluorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid is O=C(N1CCCCC1)C1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of cis-(1S,2R)-1-(3,4-difluorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is DEAZRPVZUXSBKS-RBISFHTESA-N. The full InChI is InChI=1S/C28H32F2N2O3/c29-23-10-9-21(17-24(23)30)28(26(34)35)18-22(28)19-31-15-11-27(12-16-31,20-7-3-1-4-8-20)25(33)32-13-5-2-6-14-32/h1,3-4,7-10,17,22H,2,5-6,11-16,18-19H2,(H,34,35)/t22-,28+/m0/s1.
What are the key properties of cis-(1S,2R)-1-(3,4-difluorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-1-(3,4-difluorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 482.57 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-1-(3,4-difluorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 68771397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).