1-[(2R,4S)-2-carbamoyl-4-hydroxy-6-phenylhexyl]-4,4-difluorocyclohexane-1-carboxamide

C20H28F2N2O3 — CID 21345568

IUPAC1-[(2R,4S)-2-carbamoyl-4-hydroxy-6-phenylhexyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESNC(=O)C(C[C@@H](O)CCc1ccccc1)CC1(C(N)=O)CCC(F)(F)CC1
InChIInChI=1S/C20H28F2N2O3/c21-20(22)10-8-19(9-11-20,18(24)27)13-15(17(23)26)12-16(25)7-6-14-4-2-1-3-5-14/h1-5,15-16,25H,6-13H2,(H2,23,26)(H2,24,27)/t15?,16-/m0/s1
InChIKeyBRUZLENPGHXRNM-LYKKTTPLSA-N
MW382.45 g/mol
LogP2.54
Rot. Bonds9

About 1-[(2R,4S)-2-carbamoyl-4-hydroxy-6-phenylhexyl]-4,4-difluorocyclohexane-1-carboxamide

1-[(2R,4S)-2-carbamoyl-4-hydroxy-6-phenylhexyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 21345568) has the molecular formula C20H28F2N2O3 and a molecular weight of 382.45 g/mol. Its IUPAC name is 1-[(2R,4S)-2-carbamoyl-4-hydroxy-6-phenylhexyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[(2R,4S)-2-carbamoyl-4-hydroxy-6-phenylhexyl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID21345568
Molecular FormulaC20H28F2N2O3
Molecular Weight382.45 g/mol
Exact Mass382.21
IUPAC Name1-[(2R,4S)-2-carbamoyl-4-hydroxy-6-phenylhexyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESNC(=O)C(C[C@@H](O)CCc1ccccc1)CC1(C(N)=O)CCC(F)(F)CC1
InChIInChI=1S/C20H28F2N2O3/c21-20(22)10-8-19(9-11-20,18(24)27)13-15(17(23)26)12-16(25)7-6-14-4-2-1-3-5-14/h1-5,15-16,25H,6-13H2,(H2,23,26)(H2,24,27)/t15?,16-/m0/s1
InChIKeyBRUZLENPGHXRNM-LYKKTTPLSA-N
XLogP2.54
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-2-carbamoyl-4-hydroxy-6-phenylhexyl]-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of 1-[(2R,4S)-2-carbamoyl-4-hydroxy-6-phenylhexyl]-4,4-difluorocyclohexane-1-carboxamide (CID 21345568) is 1-[(2R,4S)-2-carbamoyl-4-hydroxy-6-phenylhexyl]-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for 1-[(2R,4S)-2-carbamoyl-4-hydroxy-6-phenylhexyl]-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for 1-[(2R,4S)-2-carbamoyl-4-hydroxy-6-phenylhexyl]-4,4-difluorocyclohexane-1-carboxamide is NC(=O)C(C[C@@H](O)CCc1ccccc1)CC1(C(N)=O)CCC(F)(F)CC1.
What is the InChIKey of 1-[(2R,4S)-2-carbamoyl-4-hydroxy-6-phenylhexyl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is BRUZLENPGHXRNM-LYKKTTPLSA-N. The full InChI is InChI=1S/C20H28F2N2O3/c21-20(22)10-8-19(9-11-20,18(24)27)13-15(17(23)26)12-16(25)7-6-14-4-2-1-3-5-14/h1-5,15-16,25H,6-13H2,(H2,23,26)(H2,24,27)/t15?,16-/m0/s1.
What are the key properties of 1-[(2R,4S)-2-carbamoyl-4-hydroxy-6-phenylhexyl]-4,4-difluorocyclohexane-1-carboxamide?
1-[(2R,4S)-2-carbamoyl-4-hydroxy-6-phenylhexyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 382.45 g/mol, XLogP of 2.54, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-2-carbamoyl-4-hydroxy-6-phenylhexyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 21345568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).