N-[(1R,2R,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-2-hydroxycyclohexyl]-2,5-difluorobenzamide

C16H19F2N3O4 — CID 163315627

IUPACN-[(1R,2R,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-2-hydroxycyclohexyl]-2,5-difluorobenzamide
SMILESNC(=O)CNC(=O)[C@H]1CC[C@@H](O)[C@H](NC(=O)c2cc(F)ccc2F)C1
InChIInChI=1S/C16H19F2N3O4/c17-9-2-3-11(18)10(6-9)16(25)21-12-5-8(1-4-13(12)22)15(24)20-7-14(19)23/h2-3,6,8,12-13,22H,1,4-5,7H2,(H2,19,23)(H,20,24)(H,21,25)/t8-,12+,13+/m0/s1
InChIKeyKKGHKNJJULBUAK-ZEGGKSINSA-N
MW355.34 g/mol
LogP-0.17
Rot. Bonds5

About N-[(1R,2R,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-2-hydroxycyclohexyl]-2,5-difluorobenzamide

N-[(1R,2R,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-2-hydroxycyclohexyl]-2,5-difluorobenzamide (PubChem CID 163315627) has the molecular formula C16H19F2N3O4 and a molecular weight of 355.34 g/mol. Its IUPAC name is N-[(1R,2R,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-2-hydroxycyclohexyl]-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-[(1R,2R,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-2-hydroxycyclohexyl]-2,5-difluorobenzamide
PubChem CID163315627
Molecular FormulaC16H19F2N3O4
Molecular Weight355.34 g/mol
Exact Mass355.13
IUPAC NameN-[(1R,2R,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-2-hydroxycyclohexyl]-2,5-difluorobenzamide
SMILESNC(=O)CNC(=O)[C@H]1CC[C@@H](O)[C@H](NC(=O)c2cc(F)ccc2F)C1
InChIInChI=1S/C16H19F2N3O4/c17-9-2-3-11(18)10(6-9)16(25)21-12-5-8(1-4-13(12)22)15(24)20-7-14(19)23/h2-3,6,8,12-13,22H,1,4-5,7H2,(H2,19,23)(H,20,24)(H,21,25)/t8-,12+,13+/m0/s1
InChIKeyKKGHKNJJULBUAK-ZEGGKSINSA-N
XLogP-0.17
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-2-hydroxycyclohexyl]-2,5-difluorobenzamide?
The IUPAC name of N-[(1R,2R,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-2-hydroxycyclohexyl]-2,5-difluorobenzamide (CID 163315627) is N-[(1R,2R,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-2-hydroxycyclohexyl]-2,5-difluorobenzamide.
What is the SMILES notation for N-[(1R,2R,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-2-hydroxycyclohexyl]-2,5-difluorobenzamide?
The canonical SMILES for N-[(1R,2R,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-2-hydroxycyclohexyl]-2,5-difluorobenzamide is NC(=O)CNC(=O)[C@H]1CC[C@@H](O)[C@H](NC(=O)c2cc(F)ccc2F)C1.
What is the InChIKey of N-[(1R,2R,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-2-hydroxycyclohexyl]-2,5-difluorobenzamide?
The InChIKey is KKGHKNJJULBUAK-ZEGGKSINSA-N. The full InChI is InChI=1S/C16H19F2N3O4/c17-9-2-3-11(18)10(6-9)16(25)21-12-5-8(1-4-13(12)22)15(24)20-7-14(19)23/h2-3,6,8,12-13,22H,1,4-5,7H2,(H2,19,23)(H,20,24)(H,21,25)/t8-,12+,13+/m0/s1.
What are the key properties of N-[(1R,2R,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-2-hydroxycyclohexyl]-2,5-difluorobenzamide?
N-[(1R,2R,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-2-hydroxycyclohexyl]-2,5-difluorobenzamide has a molecular weight of 355.34 g/mol, XLogP of -0.17, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,5S)-5-[(2-amino-2-oxoethyl)carbamoyl]-2-hydroxycyclohexyl]-2,5-difluorobenzamide is sourced from PubChem (CID 163315627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).