(3S,4R)-4-[4-chloro-3-(trifluoromethyl)phenyl]-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxypiperidine-1-carboxylic acid

C31H38ClF3N2O7 — CID 68514953

IUPAC(3S,4R)-4-[4-chloro-3-(trifluoromethyl)phenyl]-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxypiperidine-1-carboxylic acid
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)O)CC[C@]2(O)c2ccc(Cl)c(C(F)(F)F)c2)C2CC2)cc(OCCOC)c1
InChIInChI=1S/C31H38ClF3N2O7/c1-42-11-3-4-20-14-21(16-24(15-20)44-13-12-43-2)18-37(23-6-7-23)28(38)26-19-36(29(39)40)10-9-30(26,41)22-5-8-27(32)25(17-22)31(33,34)35/h5,8,14-17,23,26,41H,3-4,6-7,9-13,18-19H2,1-2H3,(H,39,40)/t26-,30+/m1/s1
InChIKeyOKXLUZGGMZWLLT-VIZCGCQYSA-N
MW643.10 g/mol
LogP5.34
Rot. Bonds13

About (3S,4R)-4-[4-chloro-3-(trifluoromethyl)phenyl]-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxypiperidine-1-carboxylic acid

(3S,4R)-4-[4-chloro-3-(trifluoromethyl)phenyl]-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxypiperidine-1-carboxylic acid (PubChem CID 68514953) has the molecular formula C31H38ClF3N2O7 and a molecular weight of 643.10 g/mol. Its IUPAC name is (3S,4R)-4-[4-chloro-3-(trifluoromethyl)phenyl]-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-[4-chloro-3-(trifluoromethyl)phenyl]-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxypiperidine-1-carboxylic acid
PubChem CID68514953
Molecular FormulaC31H38ClF3N2O7
Molecular Weight643.10 g/mol
Exact Mass642.23
IUPAC Name(3S,4R)-4-[4-chloro-3-(trifluoromethyl)phenyl]-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxypiperidine-1-carboxylic acid
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)O)CC[C@]2(O)c2ccc(Cl)c(C(F)(F)F)c2)C2CC2)cc(OCCOC)c1
InChIInChI=1S/C31H38ClF3N2O7/c1-42-11-3-4-20-14-21(16-24(15-20)44-13-12-43-2)18-37(23-6-7-23)28(38)26-19-36(29(39)40)10-9-30(26,41)22-5-8-27(32)25(17-22)31(33,34)35/h5,8,14-17,23,26,41H,3-4,6-7,9-13,18-19H2,1-2H3,(H,39,40)/t26-,30+/m1/s1
InChIKeyOKXLUZGGMZWLLT-VIZCGCQYSA-N
XLogP5.34
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.10
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[4-chloro-3-(trifluoromethyl)phenyl]-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxypiperidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-4-[4-chloro-3-(trifluoromethyl)phenyl]-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxypiperidine-1-carboxylic acid (CID 68514953) is (3S,4R)-4-[4-chloro-3-(trifluoromethyl)phenyl]-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxypiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-[4-chloro-3-(trifluoromethyl)phenyl]-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxypiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-4-[4-chloro-3-(trifluoromethyl)phenyl]-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxypiperidine-1-carboxylic acid is COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)O)CC[C@]2(O)c2ccc(Cl)c(C(F)(F)F)c2)C2CC2)cc(OCCOC)c1.
What is the InChIKey of (3S,4R)-4-[4-chloro-3-(trifluoromethyl)phenyl]-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxypiperidine-1-carboxylic acid?
The InChIKey is OKXLUZGGMZWLLT-VIZCGCQYSA-N. The full InChI is InChI=1S/C31H38ClF3N2O7/c1-42-11-3-4-20-14-21(16-24(15-20)44-13-12-43-2)18-37(23-6-7-23)28(38)26-19-36(29(39)40)10-9-30(26,41)22-5-8-27(32)25(17-22)31(33,34)35/h5,8,14-17,23,26,41H,3-4,6-7,9-13,18-19H2,1-2H3,(H,39,40)/t26-,30+/m1/s1.
What are the key properties of (3S,4R)-4-[4-chloro-3-(trifluoromethyl)phenyl]-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxypiperidine-1-carboxylic acid?
(3S,4R)-4-[4-chloro-3-(trifluoromethyl)phenyl]-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxypiperidine-1-carboxylic acid has a molecular weight of 643.10 g/mol, XLogP of 5.34, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[4-chloro-3-(trifluoromethyl)phenyl]-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxypiperidine-1-carboxylic acid is sourced from PubChem (CID 68514953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).