(2S)-N-(cyclohexylmethyl)-3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide

C19H21F5N2O3 — CID 6724472

IUPAC(2S)-N-(cyclohexylmethyl)-3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide
SMILESO=C(C=Cc1c(F)c(F)c(F)c(F)c1F)N[C@@H](CO)C(=O)NCC1CCCCC1
InChIInChI=1S/C19H21F5N2O3/c20-14-11(15(21)17(23)18(24)16(14)22)6-7-13(28)26-12(9-27)19(29)25-8-10-4-2-1-3-5-10/h6-7,10,12,27H,1-5,8-9H2,(H,25,29)(H,26,28)/t12-/m0/s1
InChIKeyPXCJTOPIFYAMOU-LBPRGKRZSA-N
MW420.38 g/mol
LogP2.57
Rot. Bonds7

About (2S)-N-(cyclohexylmethyl)-3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide

(2S)-N-(cyclohexylmethyl)-3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide (PubChem CID 6724472) has the molecular formula C19H21F5N2O3 and a molecular weight of 420.38 g/mol. Its IUPAC name is (2S)-N-(cyclohexylmethyl)-3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-(cyclohexylmethyl)-3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide
PubChem CID6724472
Molecular FormulaC19H21F5N2O3
Molecular Weight420.38 g/mol
Exact Mass420.15
IUPAC Name(2S)-N-(cyclohexylmethyl)-3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide
SMILESO=C(C=Cc1c(F)c(F)c(F)c(F)c1F)N[C@@H](CO)C(=O)NCC1CCCCC1
InChIInChI=1S/C19H21F5N2O3/c20-14-11(15(21)17(23)18(24)16(14)22)6-7-13(28)26-12(9-27)19(29)25-8-10-4-2-1-3-5-10/h6-7,10,12,27H,1-5,8-9H2,(H,25,29)(H,26,28)/t12-/m0/s1
InChIKeyPXCJTOPIFYAMOU-LBPRGKRZSA-N
XLogP2.57
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyclohexylmethyl)-3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide?
The IUPAC name of (2S)-N-(cyclohexylmethyl)-3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide (CID 6724472) is (2S)-N-(cyclohexylmethyl)-3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide.
What is the SMILES notation for (2S)-N-(cyclohexylmethyl)-3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide?
The canonical SMILES for (2S)-N-(cyclohexylmethyl)-3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide is O=C(C=Cc1c(F)c(F)c(F)c(F)c1F)N[C@@H](CO)C(=O)NCC1CCCCC1.
What is the InChIKey of (2S)-N-(cyclohexylmethyl)-3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide?
The InChIKey is PXCJTOPIFYAMOU-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21F5N2O3/c20-14-11(15(21)17(23)18(24)16(14)22)6-7-13(28)26-12(9-27)19(29)25-8-10-4-2-1-3-5-10/h6-7,10,12,27H,1-5,8-9H2,(H,25,29)(H,26,28)/t12-/m0/s1.
What are the key properties of (2S)-N-(cyclohexylmethyl)-3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide?
(2S)-N-(cyclohexylmethyl)-3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide has a molecular weight of 420.38 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyclohexylmethyl)-3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide is sourced from PubChem (CID 6724472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).