N-[(1S,2R)-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]benzamide

C19H20F3N5O2 — CID 44778030

IUPACN-[(1S,2R)-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]benzamide
SMILESO=C(N[C@H]1CCCC[C@H]1C(=O)NNc1nccc(C(F)(F)F)n1)c1ccccc1
InChIInChI=1S/C19H20F3N5O2/c20-19(21,22)15-10-11-23-18(25-15)27-26-17(29)13-8-4-5-9-14(13)24-16(28)12-6-2-1-3-7-12/h1-3,6-7,10-11,13-14H,4-5,8-9H2,(H,24,28)(H,26,29)(H,23,25,27)/t13-,14+/m1/s1
InChIKeyPSJAIGMATGIBNA-KGLIPLIRSA-N
MW407.40 g/mol
LogP2.93
Rot. Bonds5

About N-[(1S,2R)-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]benzamide

N-[(1S,2R)-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]benzamide (PubChem CID 44778030) has the molecular formula C19H20F3N5O2 and a molecular weight of 407.40 g/mol. Its IUPAC name is N-[(1S,2R)-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]benzamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]benzamide
PubChem CID44778030
Molecular FormulaC19H20F3N5O2
Molecular Weight407.40 g/mol
Exact Mass407.16
IUPAC NameN-[(1S,2R)-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]benzamide
SMILESO=C(N[C@H]1CCCC[C@H]1C(=O)NNc1nccc(C(F)(F)F)n1)c1ccccc1
InChIInChI=1S/C19H20F3N5O2/c20-19(21,22)15-10-11-23-18(25-15)27-26-17(29)13-8-4-5-9-14(13)24-16(28)12-6-2-1-3-7-12/h1-3,6-7,10-11,13-14H,4-5,8-9H2,(H,24,28)(H,26,29)(H,23,25,27)/t13-,14+/m1/s1
InChIKeyPSJAIGMATGIBNA-KGLIPLIRSA-N
XLogP2.93
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]benzamide?
The IUPAC name of N-[(1S,2R)-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]benzamide (CID 44778030) is N-[(1S,2R)-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]benzamide.
What is the SMILES notation for N-[(1S,2R)-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]benzamide?
The canonical SMILES for N-[(1S,2R)-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]benzamide is O=C(N[C@H]1CCCC[C@H]1C(=O)NNc1nccc(C(F)(F)F)n1)c1ccccc1.
What is the InChIKey of N-[(1S,2R)-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]benzamide?
The InChIKey is PSJAIGMATGIBNA-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H20F3N5O2/c20-19(21,22)15-10-11-23-18(25-15)27-26-17(29)13-8-4-5-9-14(13)24-16(28)12-6-2-1-3-7-12/h1-3,6-7,10-11,13-14H,4-5,8-9H2,(H,24,28)(H,26,29)(H,23,25,27)/t13-,14+/m1/s1.
What are the key properties of N-[(1S,2R)-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]benzamide?
N-[(1S,2R)-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]benzamide has a molecular weight of 407.40 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]benzamide is sourced from PubChem (CID 44778030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).