(3R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-(2-hydroxyethyl)piperidine-1-carboxamide

C20H26F4N4O4 — CID 165120152

IUPAC(3R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-(2-hydroxyethyl)piperidine-1-carboxamide
SMILESO=C(NCCO)N1CCC[C@@H](N(C(=O)NCc2ccc(OC(F)(F)F)cc2F)C2CC2)C1
InChIInChI=1S/C20H26F4N4O4/c21-17-10-16(32-20(22,23)24)6-3-13(17)11-26-19(31)28(14-4-5-14)15-2-1-8-27(12-15)18(30)25-7-9-29/h3,6,10,14-15,29H,1-2,4-5,7-9,11-12H2,(H,25,30)(H,26,31)/t15-/m1/s1
InChIKeyRTSSXDIVXSFMPL-OAHLLOKOSA-N
MW462.44 g/mol
LogP2.56
Rot. Bonds7

About (3R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-(2-hydroxyethyl)piperidine-1-carboxamide

(3R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-(2-hydroxyethyl)piperidine-1-carboxamide (PubChem CID 165120152) has the molecular formula C20H26F4N4O4 and a molecular weight of 462.44 g/mol. Its IUPAC name is (3R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-(2-hydroxyethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-(2-hydroxyethyl)piperidine-1-carboxamide
PubChem CID165120152
Molecular FormulaC20H26F4N4O4
Molecular Weight462.44 g/mol
Exact Mass462.19
IUPAC Name(3R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-(2-hydroxyethyl)piperidine-1-carboxamide
SMILESO=C(NCCO)N1CCC[C@@H](N(C(=O)NCc2ccc(OC(F)(F)F)cc2F)C2CC2)C1
InChIInChI=1S/C20H26F4N4O4/c21-17-10-16(32-20(22,23)24)6-3-13(17)11-26-19(31)28(14-4-5-14)15-2-1-8-27(12-15)18(30)25-7-9-29/h3,6,10,14-15,29H,1-2,4-5,7-9,11-12H2,(H,25,30)(H,26,31)/t15-/m1/s1
InChIKeyRTSSXDIVXSFMPL-OAHLLOKOSA-N
XLogP2.56
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-(2-hydroxyethyl)piperidine-1-carboxamide?
The IUPAC name of (3R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-(2-hydroxyethyl)piperidine-1-carboxamide (CID 165120152) is (3R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-(2-hydroxyethyl)piperidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-(2-hydroxyethyl)piperidine-1-carboxamide?
The canonical SMILES for (3R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-(2-hydroxyethyl)piperidine-1-carboxamide is O=C(NCCO)N1CCC[C@@H](N(C(=O)NCc2ccc(OC(F)(F)F)cc2F)C2CC2)C1.
What is the InChIKey of (3R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-(2-hydroxyethyl)piperidine-1-carboxamide?
The InChIKey is RTSSXDIVXSFMPL-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26F4N4O4/c21-17-10-16(32-20(22,23)24)6-3-13(17)11-26-19(31)28(14-4-5-14)15-2-1-8-27(12-15)18(30)25-7-9-29/h3,6,10,14-15,29H,1-2,4-5,7-9,11-12H2,(H,25,30)(H,26,31)/t15-/m1/s1.
What are the key properties of (3R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-(2-hydroxyethyl)piperidine-1-carboxamide?
(3R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-(2-hydroxyethyl)piperidine-1-carboxamide has a molecular weight of 462.44 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-(2-hydroxyethyl)piperidine-1-carboxamide is sourced from PubChem (CID 165120152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).