(3R,4S)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine

C19H23F3N4O5S — CID 90405488

IUPAC(3R,4S)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3cccc(OC(F)(F)F)c3)[C@@H](C3OCCCO3)C2)c1
InChIInChI=1S/C19H23F3N4O5S/c1-25-11-17(23-12-25)32(27,28)26-9-15(18-29-6-3-7-30-18)16(10-26)24-13-4-2-5-14(8-13)31-19(20,21)22/h2,4-5,8,11-12,15-16,18,24H,3,6-7,9-10H2,1H3/t15-,16-/m0/s1
InChIKeyRALCEFHEAUSKEE-HOTGVXAUSA-N
MW476.48 g/mol
LogP2.18
Rot. Bonds6

About (3R,4S)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine

(3R,4S)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine (PubChem CID 90405488) has the molecular formula C19H23F3N4O5S and a molecular weight of 476.48 g/mol. Its IUPAC name is (3R,4S)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
PubChem CID90405488
Molecular FormulaC19H23F3N4O5S
Molecular Weight476.48 g/mol
Exact Mass476.13
IUPAC Name(3R,4S)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3cccc(OC(F)(F)F)c3)[C@@H](C3OCCCO3)C2)c1
InChIInChI=1S/C19H23F3N4O5S/c1-25-11-17(23-12-25)32(27,28)26-9-15(18-29-6-3-7-30-18)16(10-26)24-13-4-2-5-14(8-13)31-19(20,21)22/h2,4-5,8,11-12,15-16,18,24H,3,6-7,9-10H2,1H3/t15-,16-/m0/s1
InChIKeyRALCEFHEAUSKEE-HOTGVXAUSA-N
XLogP2.18
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine (CID 90405488) is (3R,4S)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@H](Nc3cccc(OC(F)(F)F)c3)[C@@H](C3OCCCO3)C2)c1.
What is the InChIKey of (3R,4S)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
The InChIKey is RALCEFHEAUSKEE-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H23F3N4O5S/c1-25-11-17(23-12-25)32(27,28)26-9-15(18-29-6-3-7-30-18)16(10-26)24-13-4-2-5-14(8-13)31-19(20,21)22/h2,4-5,8,11-12,15-16,18,24H,3,6-7,9-10H2,1H3/t15-,16-/m0/s1.
What are the key properties of (3R,4S)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
(3R,4S)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine has a molecular weight of 476.48 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 90405488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).