(3R)-3-amino-1-[(1R,8S)-5-(trifluoromethyl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C18H17F6N5O — CID 144686069

IUPAC(3R)-3-amino-1-[(1R,8S)-5-(trifluoromethyl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1[C@H]2CC[C@@H]1c1nnc(C(F)(F)F)n1C2)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C18H17F6N5O/c19-11-6-13(21)12(20)4-8(11)3-9(25)5-15(30)29-10-1-2-14(29)16-26-27-17(18(22,23)24)28(16)7-10/h4,6,9-10,14H,1-3,5,7,25H2/t9-,10+,14-/m1/s1
InChIKeyNAVCPRJKXCQDTL-ISTVAULSSA-N
MW433.36 g/mol
LogP2.72
Rot. Bonds4

About (3R)-3-amino-1-[(1R,8S)-5-(trifluoromethyl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-[(1R,8S)-5-(trifluoromethyl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 144686069) has the molecular formula C18H17F6N5O and a molecular weight of 433.36 g/mol. Its IUPAC name is (3R)-3-amino-1-[(1R,8S)-5-(trifluoromethyl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[(1R,8S)-5-(trifluoromethyl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID144686069
Molecular FormulaC18H17F6N5O
Molecular Weight433.36 g/mol
Exact Mass433.13
IUPAC Name(3R)-3-amino-1-[(1R,8S)-5-(trifluoromethyl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1[C@H]2CC[C@@H]1c1nnc(C(F)(F)F)n1C2)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C18H17F6N5O/c19-11-6-13(21)12(20)4-8(11)3-9(25)5-15(30)29-10-1-2-14(29)16-26-27-17(18(22,23)24)28(16)7-10/h4,6,9-10,14H,1-3,5,7,25H2/t9-,10+,14-/m1/s1
InChIKeyNAVCPRJKXCQDTL-ISTVAULSSA-N
XLogP2.72
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-3-amino-1-[(1R,8S)-5-(trifluoromethyl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]-4-(2,4,5-trifluorophenyl)butan-1-one with MolForge

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Related Compounds

(3R)-3-amino-4-(2-fluorophenyl)-1-[(1S,8S)-5-(trifluoromethyl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]butan-1-one
CID 78427502
(3R)-3-amino-1-[(8S)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 24777692
(3R)-3-amino-1-[(8R)-8-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 24776586
(3R)-3-amino-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid
CID 172867652
3-amino-1-[6-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 56672529
(3R)-3-amino-1-[(8R)-8-benzyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 24776803
(3R)-3-amino-1-[(8S)-8-benzyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 24776592
3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formaldehyde
CID 143429048
3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid
CID 11306690
(3R)-3-amino-1-[(8R)-8-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 24776698
(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one sulfate
CID 71724478
(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one acetate
CID 86647026

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[(1R,8S)-5-(trifluoromethyl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[(1R,8S)-5-(trifluoromethyl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 144686069) is (3R)-3-amino-1-[(1R,8S)-5-(trifluoromethyl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[(1R,8S)-5-(trifluoromethyl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[(1R,8S)-5-(trifluoromethyl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is N[C@@H](CC(=O)N1[C@H]2CC[C@@H]1c1nnc(C(F)(F)F)n1C2)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[(1R,8S)-5-(trifluoromethyl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is NAVCPRJKXCQDTL-ISTVAULSSA-N. The full InChI is InChI=1S/C18H17F6N5O/c19-11-6-13(21)12(20)4-8(11)3-9(25)5-15(30)29-10-1-2-14(29)16-26-27-17(18(22,23)24)28(16)7-10/h4,6,9-10,14H,1-3,5,7,25H2/t9-,10+,14-/m1/s1.
What are the key properties of (3R)-3-amino-1-[(1R,8S)-5-(trifluoromethyl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[(1R,8S)-5-(trifluoromethyl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 433.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[(1R,8S)-5-(trifluoromethyl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 144686069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).